(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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one

C31H22F9N3O2 — CID 152931548

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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C31H22F9N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-41-26)16-3-5-21(6-4-16)45-31(38,39)40)11-20(44)14-43-28-25(27(42-43)29(34)35)23-13-24(23)30(28,36)37/h1-7,9-10,12,17,23-24,29H,8,11,13-14H2/t17-,23?,24?/m1/s1
InChIKeyULBIAQRFGLVQOC-ZPSAWSNLSA-N
MW639.52 g/mol
LogP8.25
Rot. Bonds10

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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one (PubChem CID 152931548) has the molecular formula C31H22F9N3O2 and a molecular weight of 639.52 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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
PubChem CID152931548
Molecular FormulaC31H22F9N3O2
Molecular Weight639.52 g/mol
Exact Mass639.16
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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C31H22F9N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-41-26)16-3-5-21(6-4-16)45-31(38,39)40)11-20(44)14-43-28-25(27(42-43)29(34)35)23-13-24(23)30(28,36)37/h1-7,9-10,12,17,23-24,29H,8,11,13-14H2/t17-,23?,24?/m1/s1
InChIKeyULBIAQRFGLVQOC-ZPSAWSNLSA-N
XLogP8.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 58.25
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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one with MolForge

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Related Compounds

3-[1-(4-Fluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 69866231
N-[(1S)-1-[3-(4-cyclopropyloxyphenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89350992
N-[(1S)-1-[3-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89351029
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-[4-(2-methoxyethoxy)phenyl]pyridin-2-yl]ethyl]acetamide
CID 89351030
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-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethyl]acetamide
CID 89351031
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-(4-propan-2-yloxyphenyl)pyridin-2-yl]ethyl]acetamide
CID 89351223
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-(4-ethoxyphenyl)pyridin-2-yl]ethyl]acetamide
CID 89351234
N-[(1S)-1-[3-[4-(difluoromethoxy)phenyl]pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89369866
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-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl]ethyl]acetamide
CID 89369970
N-[(1S)-1-[3-[4-(1,1-difluoroethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90162494
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-[4-(1-fluoroethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
CID 90162495
2-[(2R)-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-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]acetamide
CID 118357828

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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one (CID 152931548) 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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)(F)F)cc1)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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one?
The InChIKey is ULBIAQRFGLVQOC-ZPSAWSNLSA-N. The full InChI is InChI=1S/C31H22F9N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-41-26)16-3-5-21(6-4-16)45-31(38,39)40)11-20(44)14-43-28-25(27(42-43)29(34)35)23-13-24(23)30(28,36)37/h1-7,9-10,12,17,23-24,29H,8,11,13-14H2/t17-,23?,24?/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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one has a molecular weight of 639.52 g/mol, XLogP of 8.25, 10 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-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 152931548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).