6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C29H27F3N8O3 — CID 118206765

IUPAC6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@@H]1CCN(C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C29H27F3N8O3/c1-29(2,43)24(32)14-36-27(41)21-13-34-25(40-26-17(12-37-40)7-16(10-33)11-35-26)9-23(21)38-19-5-6-39(15-19)28(42)20-4-3-18(30)8-22(20)31/h3-4,7-9,11-13,19,24,43H,5-6,14-15H2,1-2H3,(H,34,38)(H,36,41)/t19-,24-/m1/s1
InChIKeyKGRQMJWKNWYSEO-NTKDMRAZSA-N
MW592.58 g/mol
LogP3.13
Rot. Bonds8

About 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206765) has the molecular formula C29H27F3N8O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID118206765
Molecular FormulaC29H27F3N8O3
Molecular Weight592.58 g/mol
Exact Mass592.22
IUPAC Name6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@@H]1CCN(C(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C29H27F3N8O3/c1-29(2,43)24(32)14-36-27(41)21-13-34-25(40-26-17(12-37-40)7-16(10-33)11-35-26)9-23(21)38-19-5-6-39(15-19)28(42)20-4-3-18(30)8-22(20)31/h3-4,7-9,11-13,19,24,43H,5-6,14-15H2,1-2H3,(H,34,38)(H,36,41)/t19-,24-/m1/s1
InChIKeyKGRQMJWKNWYSEO-NTKDMRAZSA-N
XLogP3.13
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206765) is 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@@H]1CCN(C(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is KGRQMJWKNWYSEO-NTKDMRAZSA-N. The full InChI is InChI=1S/C29H27F3N8O3/c1-29(2,43)24(32)14-36-27(41)21-13-34-25(40-26-17(12-37-40)7-16(10-33)11-35-26)9-23(21)38-19-5-6-39(15-19)28(42)20-4-3-18(30)8-22(20)31/h3-4,7-9,11-13,19,24,43H,5-6,14-15H2,1-2H3,(H,34,38)(H,36,41)/t19-,24-/m1/s1.
What are the key properties of 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrazolo[5,4-b]pyridin-1-yl)-4-[[(3R)-1-(2,4-difluorobenzoyl)pyrrolidin-3-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).