5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H28F6N4O2 — CID 135215823

IUPAC5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C32H28F6N4O2/c1-2-27(42-16-20(32(36,37)38)14-28(42)18-5-6-18)31(44)41-26(12-17-10-21(33)15-22(34)11-17)29-23(4-3-9-40-29)19-7-8-25(35)24(13-19)30(39)43/h3-4,7-11,13-16,18,26-27H,2,5-6,12H2,1H3,(H2,39,43)(H,41,44)/t26-,27?/m0/s1
InChIKeyUCHFGTRENXYFHG-QBHOUYDASA-N
MW614.59 g/mol
LogP7.01
Rot. Bonds10

About 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215823) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID135215823
Molecular FormulaC32H28F6N4O2
Molecular Weight614.59 g/mol
Exact Mass614.21
IUPAC Name5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C32H28F6N4O2/c1-2-27(42-16-20(32(36,37)38)14-28(42)18-5-6-18)31(44)41-26(12-17-10-21(33)15-22(34)11-17)29-23(4-3-9-40-29)19-7-8-25(35)24(13-19)30(39)43/h3-4,7-11,13-16,18,26-27H,2,5-6,12H2,1H3,(H2,39,43)(H,41,44)/t26-,27?/m0/s1
InChIKeyUCHFGTRENXYFHG-QBHOUYDASA-N
XLogP7.01
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215823) is 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is UCHFGTRENXYFHG-QBHOUYDASA-N. The full InChI is InChI=1S/C32H28F6N4O2/c1-2-27(42-16-20(32(36,37)38)14-28(42)18-5-6-18)31(44)41-26(12-17-10-21(33)15-22(34)11-17)29-23(4-3-9-40-29)19-7-8-25(35)24(13-19)30(39)43/h3-4,7-11,13-16,18,26-27H,2,5-6,12H2,1H3,(H2,39,43)(H,41,44)/t26-,27?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 614.59 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).