5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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

C31H22F5N5O2 — CID 147887958

IUPAC5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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
SMILESN#Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F
InChIInChI=1S/C31H22F5N5O2/c32-18-7-15(8-19(33)11-18)6-17(28-21(2-1-5-39-28)16-3-4-25(34)23(10-16)30(38)43)9-20(42)14-41-29-27(26(13-37)40-41)22-12-24(22)31(29,35)36/h1-5,7-8,10-11,17,22,24H,6,9,12,14H2,(H2,38,43)/t17-,22?,24?/m1/s1
InChIKeyIBRYCQXALHVDNO-CVOKNGKCSA-N
MW591.54 g/mol
LogP5.53
Rot. Bonds9

About 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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 147887958) has the molecular formula C31H22F5N5O2 and a molecular weight of 591.54 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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 CID147887958
Molecular FormulaC31H22F5N5O2
Molecular Weight591.54 g/mol
Exact Mass591.17
IUPAC Name5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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
SMILESN#Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F
InChIInChI=1S/C31H22F5N5O2/c32-18-7-15(8-19(33)11-18)6-17(28-21(2-1-5-39-28)16-3-4-25(34)23(10-16)30(38)43)9-20(42)14-41-29-27(26(13-37)40-41)22-12-24(22)31(29,35)36/h1-5,7-8,10-11,17,22,24H,6,9,12,14H2,(H2,38,43)/t17-,22?,24?/m1/s1
InChIKeyIBRYCQXALHVDNO-CVOKNGKCSA-N
XLogP5.53
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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 147887958) is 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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 N#Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F.
What is the InChIKey of 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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 IBRYCQXALHVDNO-CVOKNGKCSA-N. The full InChI is InChI=1S/C31H22F5N5O2/c32-18-7-15(8-19(33)11-18)6-17(28-21(2-1-5-39-28)16-3-4-25(34)23(10-16)30(38)43)9-20(42)14-41-29-27(26(13-37)40-41)22-12-24(22)31(29,35)36/h1-5,7-8,10-11,17,22,24H,6,9,12,14H2,(H2,38,43)/t17-,22?,24?/m1/s1.
What are the key properties of 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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-cyano-5,5-difluoro-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 591.54 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-(9-cyano-5,5-difluoro-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 147887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).