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

C27H23ClF3N7O3 — CID 135205553

IUPAC(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)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)F)nn2)cc1=O
InChIInChI=1S/C27H23ClF3N7O3/c1-4-21(26(40)32-17-6-7-20-15(9-17)12-36(2)34-20)37-13-23(41-3)19(11-25(37)39)18-10-16(28)5-8-22(18)38-14-24(33-35-38)27(29,30)31/h5-14,21H,4H2,1-3H3,(H,32,40)
InChIKeyYXQQDNTZJAXMNL-UHFFFAOYSA-N
MW585.97 g/mol
LogP5.25
Rot. Bonds7

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

(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (PubChem CID 135205553) has the molecular formula C27H23ClF3N7O3 and a molecular weight of 585.97 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
PubChem CID135205553
Molecular FormulaC27H23ClF3N7O3
Molecular Weight585.97 g/mol
Exact Mass585.15
IUPAC Name(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)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)F)nn2)cc1=O
InChIInChI=1S/C27H23ClF3N7O3/c1-4-21(26(40)32-17-6-7-20-15(9-17)12-36(2)34-20)37-13-23(41-3)19(11-25(37)39)18-10-16(28)5-8-22(18)38-14-24(33-35-38)27(29,30)31/h5-14,21H,4H2,1-3H3,(H,32,40)
InChIKeyYXQQDNTZJAXMNL-UHFFFAOYSA-N
XLogP5.25
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.97
LogP ≤ 55.25
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-(trifluoromethyl)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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (CID 135205553) is (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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)F)nn2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is YXQQDNTZJAXMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O3/c1-4-21(26(40)32-17-6-7-20-15(9-17)12-36(2)34-20)37-13-23(41-3)19(11-25(37)39)18-10-16(28)5-8-22(18)38-14-24(33-35-38)27(29,30)31/h5-14,21H,4H2,1-3H3,(H,32,40).
What are the key properties of (2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?
(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 585.97 g/mol, XLogP of 5.25, 7 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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 135205553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).