3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C31H28F5N5O2 — CID 71204414

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCC1CCCc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c21
InChIInChI=1S/C31H28F5N5O2/c1-17-5-2-8-24-28(17)41(40-29(24)31(34,35)36)16-26(42)39-25(13-18-11-21(32)15-22(33)12-18)27-23(9-4-10-38-27)19-6-3-7-20(14-19)30(37)43/h3-4,6-7,9-12,14-15,17,25H,2,5,8,13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,25-/m0/s1
InChIKeyVAYDPZJBKKFCEJ-HHPDBAQJSA-N
MW597.59 g/mol
LogP5.88
Rot. Bonds8

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71204414) has the molecular formula C31H28F5N5O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71204414
Molecular FormulaC31H28F5N5O2
Molecular Weight597.59 g/mol
Exact Mass597.22
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCC1CCCc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c21
InChIInChI=1S/C31H28F5N5O2/c1-17-5-2-8-24-28(17)41(40-29(24)31(34,35)36)16-26(42)39-25(13-18-11-21(32)15-22(33)12-18)27-23(9-4-10-38-27)19-6-3-7-20(14-19)30(37)43/h3-4,6-7,9-12,14-15,17,25H,2,5,8,13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,25-/m0/s1
InChIKeyVAYDPZJBKKFCEJ-HHPDBAQJSA-N
XLogP5.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71204414) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is CC1CCCc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c21.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is VAYDPZJBKKFCEJ-HHPDBAQJSA-N. The full InChI is InChI=1S/C31H28F5N5O2/c1-17-5-2-8-24-28(17)41(40-29(24)31(34,35)36)16-26(42)39-25(13-18-11-21(32)15-22(33)12-18)27-23(9-4-10-38-27)19-6-3-7-20(14-19)30(37)43/h3-4,6-7,9-12,14-15,17,25H,2,5,8,13,16H2,1H3,(H2,37,43)(H,39,42)/t17?,25-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 597.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71204414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).