2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide

C27H22ClF4N7O3 — CID 135205934

About 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide

2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (PubChem CID 135205934) has the molecular formula C27H22ClF4N7O3 and a molecular weight of 603.96 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
• PubChem CID: 135205934
• Molecular Formula: C27H22ClF4N7O3
• Molecular Weight: 603.96 g/mol
• Exact Mass: 603.14
• IUPAC Name: 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
• SMILES: CCC(C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
• InChI: InChI=1S/C27H22ClF4N7O3/c1-3-21(26(41)33-16-5-6-19-14(8-16)11-39(35-19)27(31)32)37-13-23(42-2)18(10-24(37)40)17-9-15(28)4-7-22(17)38-12-20(25(29)30)34-36-38/h4-13,21,25,27H,3H2,1-2H3,(H,33,41)
• InChIKey: METWKYXLYOAEDA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 108.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.96
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The IUPAC name of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (CID 135205934) is 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The canonical SMILES for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is CCC(C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.

What is the InChIKey of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The InChIKey is METWKYXLYOAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N7O3/c1-3-21(26(41)33-16-5-6-19-14(8-16)11-39(35-19)27(31)32)37-13-23(42-2)18(10-24(37)40)17-9-15(28)4-7-22(17)38-12-20(25(29)30)34-36-38/h4-13,21,25,27H,3H2,1-2H3,(H,33,41).

What are the key properties of 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide has a molecular weight of 603.96 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is sourced from PubChem (CID 135205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).