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

C29H27ClF2N6O4 — CID 135205794

IUPAC2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C29H27ClF2N6O4/c1-36-14-17-10-20(5-7-24(17)35-36)34-28(40)25(8-9-41-2)37-16-26(42-3)23(12-27(37)39)22-11-19(30)4-6-21(22)18-13-33-38(15-18)29(31)32/h4-7,10-16,25,29H,8-9H2,1-3H3,(H,34,40)
InChIKeyFLLYAGGTZNJKNW-UHFFFAOYSA-N
MW597.02 g/mol
LogP5.54
Rot. Bonds10

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

2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135205794) has the molecular formula C29H27ClF2N6O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
PubChem CID135205794
Molecular FormulaC29H27ClF2N6O4
Molecular Weight597.02 g/mol
Exact Mass596.18
IUPAC Name2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
InChIInChI=1S/C29H27ClF2N6O4/c1-36-14-17-10-20(5-7-24(17)35-36)34-28(40)25(8-9-41-2)37-16-26(42-3)23(12-27(37)39)22-11-19(30)4-6-21(22)18-13-33-38(15-18)29(31)32/h4-7,10-16,25,29H,8-9H2,1-3H3,(H,34,40)
InChIKeyFLLYAGGTZNJKNW-UHFFFAOYSA-N
XLogP5.54
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The IUPAC name of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide (CID 135205794) is 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide.
What is the SMILES notation for 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The canonical SMILES for 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide is COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O.
What is the InChIKey of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is FLLYAGGTZNJKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6O4/c1-36-14-17-10-20(5-7-24(17)35-36)34-28(40)25(8-9-41-2)37-16-26(42-3)23(12-27(37)39)22-11-19(30)4-6-21(22)18-13-33-38(15-18)29(31)32/h4-7,10-16,25,29H,8-9H2,1-3H3,(H,34,40).
What are the key properties of 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 597.02 g/mol, XLogP of 5.54, 10 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-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).