(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C32H25F5N4O — CID 152870725

IUPAC(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C32H25F5N4O/c33-22-8-17(9-23(34)14-22)7-20(30-25(4-2-6-38-30)21-10-18-3-1-5-27(18)39-15-21)11-24(42)16-41-28-13-19-12-26(19)29(28)31(40-41)32(35,36)37/h1-4,6,8-10,14-15,19-20,26H,5,7,11-13,16H2/t19?,20-,26?/m1/s1
InChIKeyTZISJVMZGQEIKO-PHGZLGOBSA-N
MW576.57 g/mol
LogP6.85
Rot. Bonds8

About (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 152870725) has the molecular formula C32H25F5N4O and a molecular weight of 576.57 g/mol. Its IUPAC name is (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
PubChem CID152870725
Molecular FormulaC32H25F5N4O
Molecular Weight576.57 g/mol
Exact Mass576.19
IUPAC Name(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1CC1CC21
InChIInChI=1S/C32H25F5N4O/c33-22-8-17(9-23(34)14-22)7-20(30-25(4-2-6-38-30)21-10-18-3-1-5-27(18)39-15-21)11-24(42)16-41-28-13-19-12-26(19)29(28)31(40-41)32(35,36)37/h1-4,6,8-10,14-15,19-20,26H,5,7,11-13,16H2/t19?,20-,26?/m1/s1
InChIKeyTZISJVMZGQEIKO-PHGZLGOBSA-N
XLogP6.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one with MolForge

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Related Compounds

1-Cyclohexyl-2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethanone
CID 67107006
1-Cyclopentyl-2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethanone
CID 67107210
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(7,8-dihydroisoquinolin-4-yl)-2-pyridinyl]ethyl]acetamide
CID 89369965
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 118357826
(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 118357876
2-[3-(4-Fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone
CID 123535445
5-[2-[2-(3,5-Difluorophenyl)-1-[[2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethenyl]-3-pyridinyl]-2-fluorobenzamide
CID 123772502
3-[2-[1-[[2-[9-(Difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
CID 123871617
Potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide
CID 144506140
N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane
CID 145080921
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-5-yl-2-pyridinyl)pentan-2-one
CID 147113165
(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-quinolin-6-yl-2-pyridinyl)pentan-2-one
CID 147204728

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The IUPAC name of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 152870725) is (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1CC1CC21.
What is the InChIKey of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The InChIKey is TZISJVMZGQEIKO-PHGZLGOBSA-N. The full InChI is InChI=1S/C32H25F5N4O/c33-22-8-17(9-23(34)14-22)7-20(30-25(4-2-6-38-30)21-10-18-3-1-5-27(18)39-15-21)11-24(42)16-41-28-13-19-12-26(19)29(28)31(40-41)32(35,36)37/h1-4,6,8-10,14-15,19-20,26H,5,7,11-13,16H2/t19?,20-,26?/m1/s1.
What are the key properties of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 576.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 152870725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).