tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C41H40F2N12O5 — CID 158745474

IUPACtert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)OC(C)(C)C)CC4)c3n2)c2ccc(F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(F)cc21
InChIInChI=1S/C26H30FN7O3.C15H10FN5O2/c1-25(2,3)37-24(36)34-10-8-26(4,9-11-34)31-23(35)17-13-28-22-21(17)30-18(14-29-22)20-16-7-6-15(27)12-19(16)33(5)32-20;1-21-11-4-7(16)2-3-8(11)12(20-21)10-6-18-14-13(19-10)9(5-17-14)15(22)23/h6-7,12-14H,8-11H2,1-5H3,(H,28,29)(H,31,35);2-6H,1H3,(H,17,18)(H,22,23)
InChIKeyIMVHIZMEJNRZHT-UHFFFAOYSA-N
MW818.85 g/mol
LogP6.52
Rot. Bonds5

About tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 158745474) has the molecular formula C41H40F2N12O5 and a molecular weight of 818.85 g/mol. Its IUPAC name is tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID158745474
Molecular FormulaC41H40F2N12O5
Molecular Weight818.85 g/mol
Exact Mass818.32
IUPAC Nametert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)OC(C)(C)C)CC4)c3n2)c2ccc(F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(F)cc21
InChIInChI=1S/C26H30FN7O3.C15H10FN5O2/c1-25(2,3)37-24(36)34-10-8-26(4,9-11-34)31-23(35)17-13-28-22-21(17)30-18(14-29-22)20-16-7-6-15(27)12-19(16)33(5)32-20;1-21-11-4-7(16)2-3-8(11)12(20-21)10-6-18-14-13(19-10)9(5-17-14)15(22)23/h6-7,12-14H,8-11H2,1-5H3,(H,28,29)(H,31,35);2-6H,1H3,(H,17,18)(H,22,23)
InChIKeyIMVHIZMEJNRZHT-UHFFFAOYSA-N
XLogP6.52
TPSA214.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.85
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710535
6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710536
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710537
2-[6-fluoro-1-(2-pyrazol-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279308
2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279639
2-(1-methyl-5-(trifluoromethyl)-1H-indazol-3-yl)-5H-pyrrolo[3,2-b]pyrazine-7-carboxylic acid
CID 71279666
tert-butyl 4-(2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamido)-4-methylcyclohexylcarbamate
CID 71279681
3-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-3-methylpyrrolidine-1-carboxylic acid
CID 71279738
2-(1-methyl-6-(trifluoromethyl)-1H-indazol-3-yl)-5H-pyrrolo[3,2-b]pyrazine-7-carboxylic acid
CID 71279764
2-(6-fluoro-1-piperidin-4-ylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279803
2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 158745474) is tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCN(C(=O)OC(C)(C)C)CC4)c3n2)c2ccc(F)cc21.Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is IMVHIZMEJNRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3.C15H10FN5O2/c1-25(2,3)37-24(36)34-10-8-26(4,9-11-34)31-23(35)17-13-28-22-21(17)30-18(14-29-22)20-16-7-6-15(27)12-19(16)33(5)32-20;1-21-11-4-7(16)2-3-8(11)12(20-21)10-6-18-14-13(19-10)9(5-17-14)15(22)23/h6-7,12-14H,8-11H2,1-5H3,(H,28,29)(H,31,35);2-6H,1H3,(H,17,18)(H,22,23).
What are the key properties of tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 818.85 g/mol, XLogP of 6.52, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]-4-methylpiperidine-1-carboxylate;2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 158745474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).