(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide

C27H23ClF4N6O3 — CID 157299395

About (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide

(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide (PubChem CID 157299395) has the molecular formula C27H23ClF4N6O3 and a molecular weight of 590.97 g/mol. Its IUPAC name is (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide
• PubChem CID: 157299395
• Molecular Formula: C27H23ClF4N6O3
• Molecular Weight: 590.97 g/mol
• Exact Mass: 590.15
• IUPAC Name: (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide
• SMILES: C=C(N)c1ccc(NC(=O)[C@H](CC)n2cc(OC)c(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)cc1F
• InChI: InChI=1S/C27H23ClF4N6O3/c1-4-21(26(40)34-16-6-7-17(14(2)33)20(29)10-16)37-12-23(41-3)19(11-25(37)39)18-9-15(28)5-8-22(18)38-13-24(35-36-38)27(30,31)32/h5-13,21H,2,4,33H2,1,3H3,(H,34,40)/t21-/m0/s1
• InChIKey: BBSKAWXLIKRPGY-NRFANRHFSA-N
• XLogP: 5.44
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide?

The IUPAC name of (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide (CID 157299395) is (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide.

What is the SMILES notation for (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide?

The canonical SMILES for (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide is C=C(N)c1ccc(NC(=O)[C@H](CC)n2cc(OC)c(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)cc1F.

What is the InChIKey of (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide?

The InChIKey is BBSKAWXLIKRPGY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23ClF4N6O3/c1-4-21(26(40)34-16-6-7-17(14(2)33)20(29)10-16)37-12-23(41-3)19(11-25(37)39)18-9-15(28)5-8-22(18)38-13-24(35-36-38)27(30,31)32/h5-13,21H,2,4,33H2,1,3H3,(H,34,40)/t21-/m0/s1.

What are the key properties of (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide?

(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide has a molecular weight of 590.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide is sourced from PubChem (CID 157299395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).