2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C27H24F2N6O2 — CID 139580522

About 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 139580522) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 139580522
• Molecular Formula: C27H24F2N6O2
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccc(F)cc5F)cc4)C3)c2)cn1
• InChI: InChI=1S/C27H24F2N6O2/c1-34-14-19(13-32-34)18-10-23(25(30)31-12-18)26(36)33-21-8-9-35(15-21)27(37)17-4-2-16(3-5-17)22-7-6-20(28)11-24(22)29/h2-7,10-14,21H,8-9,15H2,1H3,(H2,30,31)(H,33,36)/t21-/m1/s1
• InChIKey: KOEZMIQWQLUYMI-OAQYLSRUSA-N
• XLogP: 3.65
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 139580522) is 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccc(F)cc5F)cc4)C3)c2)cn1.

What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is KOEZMIQWQLUYMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-34-14-19(13-32-34)18-10-23(25(30)31-12-18)26(36)33-21-8-9-35(15-21)27(37)17-4-2-16(3-5-17)22-7-6-20(28)11-24(22)29/h2-7,10-14,21H,8-9,15H2,1H3,(H2,30,31)(H,33,36)/t21-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139580522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).