(2S)-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 135206066

IUPAC(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=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)/t21-/m0/s1
InChIKeyMETWKYXLYOAEDA-NRFANRHFSA-N
MW603.96 g/mol
LogP6.03
Rot. Bonds9

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

(2S)-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 135206066) has the molecular formula C27H22ClF4N7O3 and a molecular weight of 603.96 g/mol. Its IUPAC name is (2S)-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(2S)-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 CID135206066
Molecular FormulaC27H22ClF4N7O3
Molecular Weight603.96 g/mol
Exact Mass603.14
IUPAC Name(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=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)/t21-/m0/s1
InChIKeyMETWKYXLYOAEDA-NRFANRHFSA-N
XLogP6.03
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.96
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 135206066) is (2S)-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 (2S)-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 (2S)-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 CC[C@@H](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 (2S)-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-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?
(2S)-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 (2S)-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 135206066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).