5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C31H24F6N4O2 — CID 149165665

IUPAC5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F6N4O2/c32-17-7-14(8-18(33)11-17)6-16(27-20(2-1-5-39-27)15-3-4-24(34)23(10-15)31(38)43)9-19(42)13-41-29-25(28(40-41)30(36)37)21-12-22(21)26(29)35/h1-5,7-8,10-11,16,21-22,26,30H,6,9,12-13H2,(H2,38,43)/t16-,21?,22?,26?/m1/s1
InChIKeyWYBDJMZGLRDXPA-YGOCTOHKSA-N
MW598.55 g/mol
LogP6.51
Rot. Bonds10

About 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 149165665) has the molecular formula C31H24F6N4O2 and a molecular weight of 598.55 g/mol. Its IUPAC name is 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID149165665
Molecular FormulaC31H24F6N4O2
Molecular Weight598.55 g/mol
Exact Mass598.18
IUPAC Name5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F6N4O2/c32-17-7-14(8-18(33)11-17)6-16(27-20(2-1-5-39-27)15-3-4-24(34)23(10-15)31(38)43)9-19(42)13-41-29-25(28(40-41)30(36)37)21-12-22(21)26(29)35/h1-5,7-8,10-11,16,21-22,26,30H,6,9,12-13H2,(H2,38,43)/t16-,21?,22?,26?/m1/s1
InChIKeyWYBDJMZGLRDXPA-YGOCTOHKSA-N
XLogP6.51
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(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
(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
(+)-5-(1-amino-1-(3-(1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-4-fluorophenyl)-3-cyclopropylpropyl)picolinamide
CID 126665782
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
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]-3,5-difluorobenzamide
CID 177050074
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050590
3-ethyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050983
3-fluoro-5-methyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177051792

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 149165665) is 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is WYBDJMZGLRDXPA-YGOCTOHKSA-N. The full InChI is InChI=1S/C31H24F6N4O2/c32-17-7-14(8-18(33)11-17)6-16(27-20(2-1-5-39-27)15-3-4-24(34)23(10-15)31(38)43)9-19(42)13-41-29-25(28(40-41)30(36)37)21-12-22(21)26(29)35/h1-5,7-8,10-11,16,21-22,26,30H,6,9,12-13H2,(H2,38,43)/t16-,21?,22?,26?/m1/s1.
What are the key properties of 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 598.55 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 149165665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).