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

C27H24ClF2N7O3 — CID 135205534

IUPAC(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C27H24ClF2N7O3/c1-4-22(27(39)31-17-6-7-20-15(9-17)12-35(2)33-20)36-14-24(40-3)19(11-25(36)38)18-10-16(28)5-8-23(18)37-13-21(26(29)30)32-34-37/h5-14,22,26H,4H2,1-3H3,(H,31,39)
InChIKeyUAHXABWWDRJQRK-UHFFFAOYSA-N
MW567.98 g/mol
LogP5.17
Rot. Bonds8

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

(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135205534) has the molecular formula C27H24ClF2N7O3 and a molecular weight of 567.98 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-methylindazol-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-methylindazol-5-yl)butanamide
PubChem CID135205534
Molecular FormulaC27H24ClF2N7O3
Molecular Weight567.98 g/mol
Exact Mass567.16
IUPAC Name(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C27H24ClF2N7O3/c1-4-22(27(39)31-17-6-7-20-15(9-17)12-35(2)33-20)36-14-24(40-3)19(11-25(36)38)18-10-16(28)5-8-23(18)37-13-21(26(29)30)32-34-37/h5-14,22,26H,4H2,1-3H3,(H,31,39)
InChIKeyUAHXABWWDRJQRK-UHFFFAOYSA-N
XLogP5.17
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylindazol-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-methylindazol-5-yl)butanamide (CID 135205534) is (2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-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-methylindazol-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-methylindazol-5-yl)butanamide is CCC(C(=O)Nc1ccc2nn(C)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-methylindazol-5-yl)butanamide?
The InChIKey is UAHXABWWDRJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N7O3/c1-4-22(27(39)31-17-6-7-20-15(9-17)12-35(2)33-20)36-14-24(40-3)19(11-25(36)38)18-10-16(28)5-8-23(18)37-13-21(26(29)30)32-34-37/h5-14,22,26H,4H2,1-3H3,(H,31,39).
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-methylindazol-5-yl)butanamide?
(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 567.98 g/mol, XLogP of 5.17, 8 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-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135205534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).