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

C31H25F5N4O2 — CID 148946242

IUPAC5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1c2c(nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CC1C2(F)F
InChIInChI=1S/C31H25F5N4O2/c1-15-27-29(23-13-25(23)31(27,35)36)39-40(15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42)/t18-,23?,25?/m1/s1
InChIKeyPOZMKKOBDBIWNE-HYCNBMAASA-N
MW580.56 g/mol
LogP5.96
Rot. Bonds9

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

5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 148946242) has the molecular formula C31H25F5N4O2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID148946242
Molecular FormulaC31H25F5N4O2
Molecular Weight580.56 g/mol
Exact Mass580.19
IUPAC Name5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1c2c(nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CC1C2(F)F
InChIInChI=1S/C31H25F5N4O2/c1-15-27-29(23-13-25(23)31(27,35)36)39-40(15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42)/t18-,23?,25?/m1/s1
InChIKeyPOZMKKOBDBIWNE-HYCNBMAASA-N
XLogP5.96
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-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
(+-)-N-(5-(1-acetamido-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355894
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
4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyridin-3-ylanilino)benzamide
CID 172457184
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
3-[3-[1-(Cyclopentylmethyl)pyrazol-4-yl]-6-methyl-2-pyridinyl]benzamide
CID 177643011
US20250051309, Example 6.10
CID 175681493

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 148946242) is 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is Cc1c2c(nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CC1C2(F)F.
What is the InChIKey of 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is POZMKKOBDBIWNE-HYCNBMAASA-N. The full InChI is InChI=1S/C31H25F5N4O2/c1-15-27-29(23-13-25(23)31(27,35)36)39-40(15)14-21(41)10-18(7-16-8-19(32)12-20(33)9-16)28-22(3-2-6-38-28)17-4-5-26(34)24(11-17)30(37)42/h2-6,8-9,11-12,18,23,25H,7,10,13-14H2,1H3,(H2,37,42)/t18-,23?,25?/m1/s1.
What are the key properties of 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 580.56 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-(5,5-difluoro-7-methyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 148946242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).