4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide

C30H27ClF4N6O5 — CID 155669516

IUPAC4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide
SMILESCC[C@@H](C(=O)Nc1ccc(C(=O)NC2CCCO2)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C30H27ClF4N6O5/c1-3-22(29(44)36-17-7-8-18(21(32)12-17)28(43)37-26-5-4-10-46-26)40-14-24(45-2)20(13-27(40)42)19-11-16(31)6-9-23(19)41-15-25(38-39-41)30(33,34)35/h6-9,11-15,22,26H,3-5,10H2,1-2H3,(H,36,44)(H,37,43)/t22-,26?/m0/s1
InChIKeyGKSYURCJLVKYQH-CHQVSRGASA-N
MW663.03 g/mol
LogP5.37
Rot. Bonds9

About 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide

4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide (PubChem CID 155669516) has the molecular formula C30H27ClF4N6O5 and a molecular weight of 663.03 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide
PubChem CID155669516
Molecular FormulaC30H27ClF4N6O5
Molecular Weight663.03 g/mol
Exact Mass662.17
IUPAC Name4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide
SMILESCC[C@@H](C(=O)Nc1ccc(C(=O)NC2CCCO2)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C30H27ClF4N6O5/c1-3-22(29(44)36-17-7-8-18(21(32)12-17)28(43)37-26-5-4-10-46-26)40-14-24(45-2)20(13-27(40)42)19-11-16(31)6-9-23(19)41-15-25(38-39-41)30(33,34)35/h6-9,11-15,22,26H,3-5,10H2,1-2H3,(H,36,44)(H,37,43)/t22-,26?/m0/s1
InChIKeyGKSYURCJLVKYQH-CHQVSRGASA-N
XLogP5.37
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.03
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide (CID 155669516) is 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide is CC[C@@H](C(=O)Nc1ccc(C(=O)NC2CCCO2)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide?
The InChIKey is GKSYURCJLVKYQH-CHQVSRGASA-N. The full InChI is InChI=1S/C30H27ClF4N6O5/c1-3-22(29(44)36-17-7-8-18(21(32)12-17)28(43)37-26-5-4-10-46-26)40-14-24(45-2)20(13-27(40)42)19-11-16(31)6-9-23(19)41-15-25(38-39-41)30(33,34)35/h6-9,11-15,22,26H,3-5,10H2,1-2H3,(H,36,44)(H,37,43)/t22-,26?/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide?
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide has a molecular weight of 663.03 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluoro-N-(oxolan-2-yl)benzamide is sourced from PubChem (CID 155669516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).