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

C34H35F5N6O2 — CID 71187136

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C34H35F5N6O2/c1-44(2)14-13-41-33(47)23-8-5-7-22(18-23)26-10-6-12-40-31(26)28(17-21-15-24(35)19-25(36)16-21)42-30(46)20-45-29-11-4-3-9-27(29)32(43-45)34(37,38)39/h5-8,10,12,15-16,18-19,28H,3-4,9,11,13-14,17,20H2,1-2H3,(H,41,47)(H,42,46)/t28-/m0/s1
InChIKeyJWBMPVGEZHTOKV-NDEPHWFRSA-N
MW654.68 g/mol
LogP5.51
Rot. Bonds11

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

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 71187136) has the molecular formula C34H35F5N6O2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID71187136
Molecular FormulaC34H35F5N6O2
Molecular Weight654.68 g/mol
Exact Mass654.27
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1
InChIInChI=1S/C34H35F5N6O2/c1-44(2)14-13-41-33(47)23-8-5-7-22(18-23)26-10-6-12-40-31(26)28(17-21-15-24(35)19-25(36)16-21)42-30(46)20-45-29-11-4-3-9-27(29)32(43-45)34(37,38)39/h5-8,10,12,15-16,18-19,28H,3-4,9,11,13-14,17,20H2,1-2H3,(H,41,47)(H,42,46)/t28-/m0/s1
InChIKeyJWBMPVGEZHTOKV-NDEPHWFRSA-N
XLogP5.51
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 71187136) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is JWBMPVGEZHTOKV-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35F5N6O2/c1-44(2)14-13-41-33(47)23-8-5-7-22(18-23)26-10-6-12-40-31(26)28(17-21-15-24(35)19-25(36)16-21)42-30(46)20-45-29-11-4-3-9-27(29)32(43-45)34(37,38)39/h5-8,10,12,15-16,18-19,28H,3-4,9,11,13-14,17,20H2,1-2H3,(H,41,47)(H,42,46)/t28-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 654.68 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 71187136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).