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

C35H38F4N6O2 — CID 90162532

IUPACN-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C35H38F4N6O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46)/t29-/m0/s1
InChIKeyHTWZRCNTRPHCRA-LJAQVGFWSA-N
MW650.72 g/mol
LogP5.68
Rot. Bonds11

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

N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 90162532) has the molecular formula C35H38F4N6O2 and a molecular weight of 650.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID90162532
Molecular FormulaC35H38F4N6O2
Molecular Weight650.72 g/mol
Exact Mass650.30
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1
InChIInChI=1S/C35H38F4N6O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46)/t29-/m0/s1
InChIKeyHTWZRCNTRPHCRA-LJAQVGFWSA-N
XLogP5.68
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 90162532) is N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is HTWZRCNTRPHCRA-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38F4N6O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46)/t29-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 650.72 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 90162532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).