N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C27H22F2N6O3S — CID 24861117

About N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 24861117) has the molecular formula C27H22F2N6O3S and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 24861117
• Molecular Formula: C27H22F2N6O3S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.14
• IUPAC Name: N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: NC(=O)CC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
• InChI: InChI=1S/C27H22F2N6O3S/c28-19-6-5-15(11-20(19)29)13-35-10-2-4-17(27(35)38)25(37)33-21(7-8-23(30)36)26-34-22(14-39-26)18-12-32-24-16(18)3-1-9-31-24/h1-6,9-12,14,21H,7-8,13H2,(H2,30,36)(H,31,32)(H,33,37)/t21-/m1/s1
• InChIKey: CGCDYLBLXCIHSB-OAQYLSRUSA-N
• XLogP: 3.91
• TPSA: 135.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 24861117) is N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is NC(=O)CC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1.

What is the InChIKey of N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is CGCDYLBLXCIHSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22F2N6O3S/c28-19-6-5-15(11-20(19)29)13-35-10-2-4-17(27(35)38)25(37)33-21(7-8-23(30)36)26-34-22(14-39-26)18-12-32-24-16(18)3-1-9-31-24/h1-6,9-12,14,21H,7-8,13H2,(H2,30,36)(H,31,32)(H,33,37)/t21-/m1/s1.

What are the key properties of N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 24861117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).