5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H21F6N5O2 — CID 123247126

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C4C3C24)ccc1F
InChIInChI=1S/C30H21F6N5O2/c31-14-6-12(7-15(32)10-14)8-19(26-16(2-1-5-38-26)13-3-4-18(33)17(9-13)29(37)43)39-20(42)11-41-27-24-21-22(24)23(21)25(27)28(40-41)30(34,35)36/h1-7,9-10,19,21-24H,8,11H2,(H2,37,43)(H,39,42)
InChIKeyHQMBQCSOVBYCHG-UHFFFAOYSA-N
MW597.52 g/mol
LogP5.02
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123247126) has the molecular formula C30H21F6N5O2 and a molecular weight of 597.52 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID123247126
Molecular FormulaC30H21F6N5O2
Molecular Weight597.52 g/mol
Exact Mass597.16
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C4C3C24)ccc1F
InChIInChI=1S/C30H21F6N5O2/c31-14-6-12(7-15(32)10-14)8-19(26-16(2-1-5-38-26)13-3-4-18(33)17(9-13)29(37)43)39-20(42)11-41-27-24-21-22(24)23(21)25(27)28(40-41)30(34,35)36/h1-7,9-10,19,21-24H,8,11H2,(H2,37,43)(H,39,42)
InChIKeyHQMBQCSOVBYCHG-UHFFFAOYSA-N
XLogP5.02
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethyl)amino)(pyridin-4-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665438
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665627
(+)-5-(1-amino-1-(3-(1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-4-fluorophenyl)-3-cyclopropylpropyl)picolinamide
CID 126665782
US10844044, Example 204
CID 146457700
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123247126) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C4C3C24)ccc1F.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is HQMBQCSOVBYCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F6N5O2/c31-14-6-12(7-15(32)10-14)8-19(26-16(2-1-5-38-26)13-3-4-18(33)17(9-13)29(37)43)39-20(42)11-41-27-24-21-22(24)23(21)25(27)28(40-41)30(34,35)36/h1-7,9-10,19,21-24H,8,11H2,(H2,37,43)(H,39,42).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 597.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[9-(trifluoromethyl)-7,8-diazatetracyclo[4.3.0.02,4.03,5]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123247126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).