N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H31F2N5O3 — CID 164514422

About N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514422) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 164514422
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC[C@H](F)CC2)c(F)c1
• InChI: InChI=1S/C27H31F2N5O3/c1-16-12-14-34(37)17(2)24(16)19-8-10-22(21(29)15-19)31-27(36)25(18-5-4-6-20(28)9-7-18)32-26(35)23-11-13-30-33(23)3/h8,10-15,18,20,25H,4-7,9H2,1-3H3,(H,31,36)(H,32,35)/t18?,20-,25-/m0/s1
• InChIKey: YTBYJRVLIASBGZ-ZGCXKRIGSA-N
• XLogP: 4.13
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514422) is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC[C@H](F)CC2)c(F)c1.

What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is YTBYJRVLIASBGZ-ZGCXKRIGSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-16-12-14-34(37)17(2)24(16)19-8-10-22(21(29)15-19)31-27(36)25(18-5-4-6-20(28)9-7-18)32-26(35)23-11-13-30-33(23)3/h8,10-15,18,20,25H,4-7,9H2,1-3H3,(H,31,36)(H,32,35)/t18?,20-,25-/m0/s1.

What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).