N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide

C25H35FN4O3P2 — CID 170360558

About N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide

N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide (PubChem CID 170360558) has the molecular formula C25H35FN4O3P2 and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
• PubChem CID: 170360558
• Molecular Formula: C25H35FN4O3P2
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
• SMILES: Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCNC2)cccc1C(F)(P)P
• InChI: InChI=1S/C25H35FN4O3P2/c1-15-19(4-3-5-21(15)25(26,34)35)16(2)28-24(32)20-14-30(18-7-10-33-11-8-18)23(31)12-22(20)29-17-6-9-27-13-17/h3-5,12,14,16-18,27,29H,6-11,13,34-35H2,1-2H3,(H,28,32)/t16-,17?/m1/s1
• InChIKey: NURNUJKVODRMCG-TZHYSIJRSA-N
• XLogP: 3.60
• TPSA: 84.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide (CID 170360558) is N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2CCNC2)cccc1C(F)(P)P.

What is the InChIKey of N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide?

The InChIKey is NURNUJKVODRMCG-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H35FN4O3P2/c1-15-19(4-3-5-21(15)25(26,34)35)16(2)28-24(32)20-14-30(18-7-10-33-11-8-18)23(31)12-22(20)29-17-6-9-27-13-17/h3-5,12,14,16-18,27,29H,6-11,13,34-35H2,1-2H3,(H,28,32)/t16-,17?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide?

N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[fluoro-bis(phosphanyl)methyl]-2-methylphenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(pyrrolidin-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 170360558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).