propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H34F5N5O4 — CID 138458058

About propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138458058) has the molecular formula C29H34F5N5O4 and a molecular weight of 611.61 g/mol. Its IUPAC name is propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138458058
• Molecular Formula: C29H34F5N5O4
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.25
• IUPAC Name: propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC=C(c2c(F)cc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2F)C1
• InChI: InChI=1S/C29H34F5N5O4/c1-15(2)43-28(42)38-8-6-7-18(14-38)24-21(30)10-22(39-12-16(3)37(5)17(4)13-39)26(25(24)31)36-27(41)19-11-35-23(40)9-20(19)29(32,33)34/h7,9-11,15-17H,6,8,12-14H2,1-5H3,(H,35,40)(H,36,41)/t16-,17+
• InChIKey: FJHHYBJOCBENKU-CALCHBBNSA-N
• XLogP: 5.09
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138458058) is propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)OC(=O)N1CCC=C(c2c(F)cc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2F)C1.

What is the InChIKey of propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FJHHYBJOCBENKU-CALCHBBNSA-N. The full InChI is InChI=1S/C29H34F5N5O4/c1-15(2)43-28(42)38-8-6-7-18(14-38)24-21(30)10-22(39-12-16(3)37(5)17(4)13-39)26(25(24)31)36-27(41)19-11-35-23(40)9-20(19)29(32,33)34/h7,9-11,15-17H,6,8,12-14H2,1-5H3,(H,35,40)(H,36,41)/t16-,17+.

What are the key properties of propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 611.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138458058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).