tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C71H63F4N9O9 — CID 157088989

IUPACtert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCC(NC(=O)c2cn(Cc3ccc(F)cc3)c3cccnc23)CC1.O=C(O)c1c[nH]c2cccnc12.O=C(O)c1cn(Cc2ccc(F)cc2)c2cccnc12.O=C(OCc1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2cccnc12
InChIInChI=1S/C26H30FN3O3.C22H16F2N2O2.C15H11FN2O2.C8H6N2O2/c1-26(2,3)33-25(32)18-8-12-20(13-9-18)29-24(31)21-16-30(22-5-4-14-28-23(21)22)15-17-6-10-19(27)11-7-17;23-17-7-3-15(4-8-17)12-26-13-19(21-20(26)2-1-11-25-21)22(27)28-14-16-5-9-18(24)10-6-16;16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14-13(18)2-1-7-17-14;11-8(12)5-4-10-6-2-1-3-9-7(5)6/h4-7,10-11,14,16,18,20H,8-9,12-13,15H2,1-3H3,(H,29,31);1-11,13H,12,14H2;1-7,9H,8H2,(H,19,20);1-4,10H,(H,11,12)
InChIKeyAEKWELXJYDLURT-UHFFFAOYSA-N
MW1262.33 g/mol
LogP13.76
Rot. Bonds14

About tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 157088989) has the molecular formula C71H63F4N9O9 and a molecular weight of 1262.33 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID157088989
Molecular FormulaC71H63F4N9O9
Molecular Weight1262.33 g/mol
Exact Mass1261.47
IUPAC Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCC(NC(=O)c2cn(Cc3ccc(F)cc3)c3cccnc23)CC1.O=C(O)c1c[nH]c2cccnc12.O=C(O)c1cn(Cc2ccc(F)cc2)c2cccnc12.O=C(OCc1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2cccnc12
InChIInChI=1S/C26H30FN3O3.C22H16F2N2O2.C15H11FN2O2.C8H6N2O2/c1-26(2,3)33-25(32)18-8-12-20(13-9-18)29-24(31)21-16-30(22-5-4-14-28-23(21)22)15-17-6-10-19(27)11-7-17;23-17-7-3-15(4-8-17)12-26-13-19(21-20(26)2-1-11-25-21)22(27)28-14-16-5-9-18(24)10-6-16;16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14-13(18)2-1-7-17-14;11-8(12)5-4-10-6-2-1-3-9-7(5)6/h4-7,10-11,14,16,18,20H,8-9,12-13,15H2,1-3H3,(H,29,31);1-11,13H,12,14H2;1-7,9H,8H2,(H,19,20);1-4,10H,(H,11,12)
InChIKeyAEKWELXJYDLURT-UHFFFAOYSA-N
XLogP13.76
TPSA238.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.33
LogP ≤ 513.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
1-amino-5,5,5-trifluoropentan-2-one;methyl 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;methyl 6-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-prop-1-ynylpyridine-3-carboxylate;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)indolizine-8-carboxamide
CID 123964043
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
1-amino-5,5,5-trifluoropentan-2-one;methyl 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)indolizine-8-carboxamide
CID 158080984
Methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid
CID 158513736
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydrochloride
CID 158910214
sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]indolizine-7-carboxamide;6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;hydroxide
CID 159040177
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 159043135
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(2-propan-2-yl-4-pyridinyl)indolizine-7-carboxylate;hydrochloride
CID 159369975
N-(3,4-difluorophenyl)-8-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;2-N-(3,4-difluorophenyl)-8-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide;methyl pyrrolo[1,2-a]pyrazine-8-carboxylate;methyl 1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 159378459
acetonitrile;N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide;tert-butyl 4-[(3S)-3-aminopyrrolidin-1-yl]benzoate;tert-butyl 4-fluorobenzoate;tert-butyl 4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoate;4-[(3S)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid;pyridine-3-carbonyl chloride;(3S)-pyrrolidin-3-amine
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1-[4-[6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-[4-(ethoxymethyl)phenyl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 157088989) is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)C1CCC(NC(=O)c2cn(Cc3ccc(F)cc3)c3cccnc23)CC1.O=C(O)c1c[nH]c2cccnc12.O=C(O)c1cn(Cc2ccc(F)cc2)c2cccnc12.O=C(OCc1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2cccnc12.
What is the InChIKey of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is AEKWELXJYDLURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3.C22H16F2N2O2.C15H11FN2O2.C8H6N2O2/c1-26(2,3)33-25(32)18-8-12-20(13-9-18)29-24(31)21-16-30(22-5-4-14-28-23(21)22)15-17-6-10-19(27)11-7-17;23-17-7-3-15(4-8-17)12-26-13-19(21-20(26)2-1-11-25-21)22(27)28-14-16-5-9-18(24)10-6-16;16-11-5-3-10(4-6-11)8-18-9-12(15(19)20)14-13(18)2-1-7-17-14;11-8(12)5-4-10-6-2-1-3-9-7(5)6/h4-7,10-11,14,16,18,20H,8-9,12-13,15H2,1-3H3,(H,29,31);1-11,13H,12,14H2;1-7,9H,8H2,(H,19,20);1-4,10H,(H,11,12).
What are the key properties of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 1262.33 g/mol, XLogP of 13.76, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate;(4-fluorophenyl)methyl 1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxylic acid;1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 157088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).