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

C25H20F2N6O2S — CID 59362612

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

N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362612) has the molecular formula C25H20F2N6O2S and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362612
• Molecular Formula: C25H20F2N6O2S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
• InChI: InChI=1S/C25H20F2N6O2S/c26-18-6-5-14(9-19(18)27)12-33-8-2-4-16(25(33)35)23(34)31-20(10-28)24-32-21(13-36-24)17-11-30-22-15(17)3-1-7-29-22/h1-9,11,13,20H,10,12,28H2,(H,29,30)(H,31,34)/t20-/m1/s1
• InChIKey: BAQJLOVYKCSBRR-HXUWFJFHSA-N
• XLogP: 3.60
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362612) is N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

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

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

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

The InChIKey is BAQJLOVYKCSBRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20F2N6O2S/c26-18-6-5-14(9-19(18)27)12-33-8-2-4-16(25(33)35)23(34)31-20(10-28)24-32-21(13-36-24)17-11-30-22-15(17)3-1-7-29-22/h1-9,11,13,20H,10,12,28H2,(H,29,30)(H,31,34)/t20-/m1/s1.

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

N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).