5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H27F8N5O2 — CID 129129685

IUPAC5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C31H27F8N5O2/c1-2-3-6-24(44-25(28(35)36)15-26(43-44)31(37,38)39)30(46)42-23(12-16-10-18(32)14-19(33)11-16)27-20(5-4-9-41-27)17-7-8-22(34)21(13-17)29(40)45/h4-5,7-11,13-15,23-24,28H,2-3,6,12H2,1H3,(H2,40,45)(H,42,46)/t23-,24-/m0/s1
InChIKeyCLTWLEJLFUKVCR-ZEQRLZLVSA-N
MW653.57 g/mol
LogP7.25
Rot. Bonds12

About 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 129129685) has the molecular formula C31H27F8N5O2 and a molecular weight of 653.57 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID129129685
Molecular FormulaC31H27F8N5O2
Molecular Weight653.57 g/mol
Exact Mass653.20
IUPAC Name5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C31H27F8N5O2/c1-2-3-6-24(44-25(28(35)36)15-26(43-44)31(37,38)39)30(46)42-23(12-16-10-18(32)14-19(33)11-16)27-20(5-4-9-41-27)17-7-8-22(34)21(13-17)29(40)45/h4-5,7-11,13-15,23-24,28H,2-3,6,12H2,1H3,(H2,40,45)(H,42,46)/t23-,24-/m0/s1
InChIKeyCLTWLEJLFUKVCR-ZEQRLZLVSA-N
XLogP7.25
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 129129685) is 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CCCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)cc1C(F)F.
What is the InChIKey of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is CLTWLEJLFUKVCR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H27F8N5O2/c1-2-3-6-24(44-25(28(35)36)15-26(43-44)31(37,38)39)30(46)42-23(12-16-10-18(32)14-19(33)11-16)27-20(5-4-9-41-27)17-7-8-22(34)21(13-17)29(40)45/h4-5,7-11,13-15,23-24,28H,2-3,6,12H2,1H3,(H2,40,45)(H,42,46)/t23-,24-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 653.57 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 129129685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).