N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H31F4N5O3 — CID 163199881

About N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199881) has the molecular formula C30H31F4N5O3 and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199881
• Molecular Formula: C30H31F4N5O3
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C30H31F4N5O3/c1-16-14-39(15-17(2)38(16)3)26-9-5-18(21-10-19(4-8-24(21)31)28(41)36-20-6-7-20)11-25(26)37-29(42)22-13-35-27(40)12-23(22)30(32,33)34/h4-5,8-13,16-17,20,22H,6-7,14-15H2,1-3H3,(H,36,41)(H,37,42)/t16-,17+,22?
• InChIKey: GKTDGJWCTXVIBC-AQKKSAQBSA-N
• XLogP: 4.57
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199881) is N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is GKTDGJWCTXVIBC-AQKKSAQBSA-N. The full InChI is InChI=1S/C30H31F4N5O3/c1-16-14-39(15-17(2)38(16)3)26-9-5-18(21-10-19(4-8-24(21)31)28(41)36-20-6-7-20)11-25(26)37-29(42)22-13-35-27(40)12-23(22)30(32,33)34/h4-5,8-13,16-17,20,22H,6-7,14-15H2,1-3H3,(H,36,41)(H,37,42)/t16-,17+,22?.

What are the key properties of N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).