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

C31H25F8N5O2 — CID 90162432

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-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)c3c2CCC(F)(F)C3)ccc1F
InChIInChI=1S/C31H25F8N5O2/c1-40-29(46)21-12-17(4-5-23(21)34)20-3-2-8-41-27(20)24(11-16-9-18(32)13-19(33)10-16)42-26(45)15-44-25-6-7-30(35,36)14-22(25)28(43-44)31(37,38)39/h2-5,8-10,12-13,24H,6-7,11,14-15H2,1H3,(H,40,46)(H,42,45)/t24-/m0/s1
InChIKeyILFGUXRFQXOYDJ-DEOSSOPVSA-N
MW651.56 g/mol
LogP5.97
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162432) has the molecular formula C31H25F8N5O2 and a molecular weight of 651.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID90162432
Molecular FormulaC31H25F8N5O2
Molecular Weight651.56 g/mol
Exact Mass651.19
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-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)c3c2CCC(F)(F)C3)ccc1F
InChIInChI=1S/C31H25F8N5O2/c1-40-29(46)21-12-17(4-5-23(21)34)20-3-2-8-41-27(20)24(11-16-9-18(32)13-19(33)10-16)42-26(45)15-44-25-6-7-30(35,36)14-22(25)28(43-44)31(37,38)39/h2-5,8-10,12-13,24H,6-7,11,14-15H2,1H3,(H,40,46)(H,42,45)/t24-/m0/s1
InChIKeyILFGUXRFQXOYDJ-DEOSSOPVSA-N
XLogP5.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.56
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162432) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-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-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-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)c3c2CCC(F)(F)C3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is ILFGUXRFQXOYDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H25F8N5O2/c1-40-29(46)21-12-17(4-5-23(21)34)20-3-2-8-41-27(20)24(11-16-9-18(32)13-19(33)10-16)42-26(45)15-44-25-6-7-30(35,36)14-22(25)28(43-44)31(37,38)39/h2-5,8-10,12-13,24H,6-7,11,14-15H2,1H3,(H,40,46)(H,42,45)/t24-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 651.56 g/mol, XLogP of 5.97, 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-[5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).