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

C31H27F6N5O2 — CID 90162629

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F
InChIInChI=1S/C31H27F6N5O2/c1-38-30(44)23-14-18(8-9-24(23)34)21-6-4-10-39-28(21)25(13-17-11-19(32)15-20(33)12-17)40-27(43)16-42-26-7-3-2-5-22(26)29(41-42)31(35,36)37/h4,6,8-12,14-15,25H,2-3,5,7,13,16H2,1H3,(H,38,44)(H,40,43)/t25-/m0/s1
InChIKeyNCTNOCXQXVWZLN-VWLOTQADSA-N
MW615.58 g/mol
LogP5.72
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162629) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID90162629
Molecular FormulaC31H27F6N5O2
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F
InChIInChI=1S/C31H27F6N5O2/c1-38-30(44)23-14-18(8-9-24(23)34)21-6-4-10-39-28(21)25(13-17-11-19(32)15-20(33)12-17)40-27(43)16-42-26-7-3-2-5-22(26)29(41-42)31(35,36)37/h4,6,8-12,14-15,25H,2-3,5,7,13,16H2,1H3,(H,38,44)(H,40,43)/t25-/m0/s1
InChIKeyNCTNOCXQXVWZLN-VWLOTQADSA-N
XLogP5.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 55.72
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]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide 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]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162629) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is NCTNOCXQXVWZLN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c1-38-30(44)23-14-18(8-9-24(23)34)21-6-4-10-39-28(21)25(13-17-11-19(32)15-20(33)12-17)40-27(43)16-42-26-7-3-2-5-22(26)29(41-42)31(35,36)37/h4,6,8-12,14-15,25H,2-3,5,7,13,16H2,1H3,(H,38,44)(H,40,43)/t25-/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]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 615.58 g/mol, XLogP of 5.72, 8 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]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).