tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C38H42FN5O6 — CID 146570108

IUPACtert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCc1cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C38H42FN5O6/c1-24-19-26(13-14-28(24)34(46)49-23-25-11-7-5-8-12-25)38(17-9-6-10-18-38)35(47)43-22-27(39)20-31(43)33(45)42-32-16-15-30-29(41-32)21-40-44(30)36(48)50-37(2,3)4/h5,7-8,11-16,19,21,27,31H,6,9-10,17-18,20,22-23H2,1-4H3,(H,41,42,45)/t27-,31-/m1/s1
InChIKeyHPZPOWRBIJQUQN-DLFZDVPBSA-N
MW683.78 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 146570108) has the molecular formula C38H42FN5O6 and a molecular weight of 683.78 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID146570108
Molecular FormulaC38H42FN5O6
Molecular Weight683.78 g/mol
Exact Mass683.31
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCc1cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C38H42FN5O6/c1-24-19-26(13-14-28(24)34(46)49-23-25-11-7-5-8-12-25)38(17-9-6-10-18-38)35(47)43-22-27(39)20-31(43)33(45)42-32-16-15-30-29(41-32)21-40-44(30)36(48)50-37(2,3)4/h5,7-8,11-16,19,21,27,31H,6,9-10,17-18,20,22-23H2,1-4H3,(H,41,42,45)/t27-,31-/m1/s1
InChIKeyHPZPOWRBIJQUQN-DLFZDVPBSA-N
XLogP6.66
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Related Compounds

1-ethoxycarbonyloxyethyl 1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279299
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916619
tert-butyl (1S)-1-[[3-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916637
(S)-1-{[3-amino-5-(3,4-difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carbonyl]-amino)-4-methyl-indan-5-carboxylic acid tert-butyl ester
CID 58916653
(S)-1-{[3-tert-butoxycarbonylamino-5-(3,4-difluoro-benzylcarbamoyl)-pyrazolo[1,5-a]pyrimidine-7-carbonyl]-amino}-4-methyl-indan-5-carboxylic acid tert-butyl ester
CID 58916713
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylsulfamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460636
tert-butyl (1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460927
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460987
prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461055
tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461090
octyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461190
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 146570108) is tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is Cc1cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCCCC2)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is HPZPOWRBIJQUQN-DLFZDVPBSA-N. The full InChI is InChI=1S/C38H42FN5O6/c1-24-19-26(13-14-28(24)34(46)49-23-25-11-7-5-8-12-25)38(17-9-6-10-18-38)35(47)43-22-27(39)20-31(43)33(45)42-32-16-15-30-29(41-32)21-40-44(30)36(48)50-37(2,3)4/h5,7-8,11-16,19,21,27,31H,6,9-10,17-18,20,22-23H2,1-4H3,(H,41,42,45)/t27-,31-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-methyl-4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 146570108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).