5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H29F6N5O2 — CID 89369906

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C32H29F6N5O2/c1-2-26(43-27-8-4-3-6-22(27)29(42-43)32(36,37)38)31(45)41-25(14-17-12-19(33)16-20(34)13-17)28-21(7-5-11-40-28)18-9-10-24(35)23(15-18)30(39)44/h5,7,9-13,15-16,25-26H,2-4,6,8,14H2,1H3,(H2,39,44)(H,41,45)/t25-,26?/m0/s1
InChIKeyFQRURHOQOMNJEF-PMCHYTPCSA-N
MW629.61 g/mol
LogP6.41
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89369906) has the molecular formula C32H29F6N5O2 and a molecular weight of 629.61 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89369906
Molecular FormulaC32H29F6N5O2
Molecular Weight629.61 g/mol
Exact Mass629.22
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C32H29F6N5O2/c1-2-26(43-27-8-4-3-6-22(27)29(42-43)32(36,37)38)31(45)41-25(14-17-12-19(33)16-20(34)13-17)28-21(7-5-11-40-28)18-9-10-24(35)23(15-18)30(39)44/h5,7,9-13,15-16,25-26H,2-4,6,8,14H2,1H3,(H2,39,44)(H,41,45)/t25-,26?/m0/s1
InChIKeyFQRURHOQOMNJEF-PMCHYTPCSA-N
XLogP6.41
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89369906) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]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)n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is FQRURHOQOMNJEF-PMCHYTPCSA-N. The full InChI is InChI=1S/C32H29F6N5O2/c1-2-26(43-27-8-4-3-6-22(27)29(42-43)32(36,37)38)31(45)41-25(14-17-12-19(33)16-20(34)13-17)28-21(7-5-11-40-28)18-9-10-24(35)23(15-18)30(39)44/h5,7,9-13,15-16,25-26H,2-4,6,8,14H2,1H3,(H2,39,44)(H,41,45)/t25-,26?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 629.61 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoylamino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89369906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).