(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one

C32H24F6N4O — CID 148748036

IUPAC(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=NC2)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C32H24F6N4O/c33-21-7-16(8-22(34)11-21)6-19(28-24(2-1-5-40-28)17-3-4-18-13-39-14-20(18)9-17)10-23(43)15-42-30-27(29(41-42)31(35)36)25-12-26(25)32(30,37)38/h1-5,7-9,11,14,19,25-26,31H,6,10,12-13,15H2/t19-,25?,26?/m1/s1
InChIKeyOEDFKHIKNHDTHL-ILPVEIHGSA-N
MW594.56 g/mol
LogP7.29
Rot. Bonds9

About (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one

(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one (PubChem CID 148748036) has the molecular formula C32H24F6N4O and a molecular weight of 594.56 g/mol. Its IUPAC name is (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one
PubChem CID148748036
Molecular FormulaC32H24F6N4O
Molecular Weight594.56 g/mol
Exact Mass594.19
IUPAC Name(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=NC2)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C32H24F6N4O/c33-21-7-16(8-22(34)11-21)6-19(28-24(2-1-5-40-28)17-3-4-18-13-39-14-20(18)9-17)10-23(43)15-42-30-27(29(41-42)31(35)36)25-12-26(25)32(30,37)38/h1-5,7-9,11,14,19,25-26,31H,6,10,12-13,15H2/t19-,25?,26?/m1/s1
InChIKeyOEDFKHIKNHDTHL-ILPVEIHGSA-N
XLogP7.29
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one with MolForge

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Related Compounds

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
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186922
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204336
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204439
5-[2-[(1S)-1-[[2-[(2S,4S)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204512
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204583
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204670
5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204678
5-[2-[1-[[2-[9-(Difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 78024294
5-[2-[1-[[2-[7-(Difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78035709
5-[2-[1-[[2-[7-(Difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78035742

Frequently Asked Questions

What is the IUPAC name of (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one (CID 148748036) is (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=NC2)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one?
The InChIKey is OEDFKHIKNHDTHL-ILPVEIHGSA-N. The full InChI is InChI=1S/C32H24F6N4O/c33-21-7-16(8-22(34)11-21)6-19(28-24(2-1-5-40-28)17-3-4-18-13-39-14-20(18)9-17)10-23(43)15-42-30-27(29(41-42)31(35)36)25-12-26(25)32(30,37)38/h1-5,7-9,11,14,19,25-26,31H,6,10,12-13,15H2/t19-,25?,26?/m1/s1.
What are the key properties of (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one?
(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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one has a molecular weight of 594.56 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(1H-isoindol-5-yl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 148748036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).