5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

C27H28FN5O6 — CID 146500303

IUPAC5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1
InChIInChI=1S/C27H28FN5O6/c1-39-24(35)16-5-7-17(8-6-16)27(11-3-2-4-12-27)25(36)32-15-18(28)13-21(32)23(34)31-22-10-9-20-19(30-22)14-29-33(20)26(37)38/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,37,38)(H,30,31,34)/t18-,21-/m1/s1
InChIKeyBJSPZVHTXITXNV-WIYYLYMNSA-N
MW537.55 g/mol
LogP3.52
Rot. Bonds5

About 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 146500303) has the molecular formula C27H28FN5O6 and a molecular weight of 537.55 g/mol. Its IUPAC name is 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500303
Molecular FormulaC27H28FN5O6
Molecular Weight537.55 g/mol
Exact Mass537.20
IUPAC Name5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1
InChIInChI=1S/C27H28FN5O6/c1-39-24(35)16-5-7-17(8-6-16)27(11-3-2-4-12-27)25(36)32-15-18(28)13-21(32)23(34)31-22-10-9-20-19(30-22)14-29-33(20)26(37)38/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,37,38)(H,30,31,34)/t18-,21-/m1/s1
InChIKeyBJSPZVHTXITXNV-WIYYLYMNSA-N
XLogP3.52
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid with MolForge

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Related Compounds

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CID 134131920
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CID 142504056
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CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
US11427590, Entry 8
CID 135217273
Ep300/CREBBP-IN-8
CID 142503978
(2R,4R)-4-fluoro-1-[1-(4-hydroxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142503983
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142503996
(2R,4R)-4-fluoro-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504016
Ep300/CREBBP-IN-3
CID 142504215
(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 146500463

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (CID 146500303) is 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is COC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1.
What is the InChIKey of 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is BJSPZVHTXITXNV-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H28FN5O6/c1-39-24(35)16-5-7-17(8-6-16)27(11-3-2-4-12-27)25(36)32-15-18(28)13-21(32)23(34)31-22-10-9-20-19(30-22)14-29-33(20)26(37)38/h5-10,14,18,21H,2-4,11-13,15H2,1H3,(H,37,38)(H,30,31,34)/t18-,21-/m1/s1.
What are the key properties of 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 537.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-4-fluoro-1-[1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).