2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile

C29H29F5N4O3S — CID 161079732

IUPAC2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn2ccccc2c1-c1ccc(N2CCS(=O)(=O)CC2)cc1)CC(F)(F)F
InChIInChI=1S/C29H29F5N4O3S/c30-28(31)9-8-22(23(17-28)25(39)15-19(18-35)16-29(32,33)34)27-26(24-3-1-2-10-38(24)36-27)20-4-6-21(7-5-20)37-11-13-42(40,41)14-12-37/h1-7,10,19,22-23H,8-9,11-17H2/t19?,22-,23-/m1/s1
InChIKeyUFTGRQOWIVCPGS-QENMJEOYSA-N
MW608.63 g/mol
LogP5.81
Rot. Bonds7

About 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile

2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile (PubChem CID 161079732) has the molecular formula C29H29F5N4O3S and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
PubChem CID161079732
Molecular FormulaC29H29F5N4O3S
Molecular Weight608.63 g/mol
Exact Mass608.19
IUPAC Name2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn2ccccc2c1-c1ccc(N2CCS(=O)(=O)CC2)cc1)CC(F)(F)F
InChIInChI=1S/C29H29F5N4O3S/c30-28(31)9-8-22(23(17-28)25(39)15-19(18-35)16-29(32,33)34)27-26(24-3-1-2-10-38(24)36-27)20-4-6-21(7-5-20)37-11-13-42(40,41)14-12-37/h1-7,10,19,22-23H,8-9,11-17H2/t19?,22-,23-/m1/s1
InChIKeyUFTGRQOWIVCPGS-QENMJEOYSA-N
XLogP5.81
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile with MolForge

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Related Compounds

N-(1-cyano-3,3,3-trifluoropropyl)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 123953151
2-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile
CID 146716341
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 140735263
N-(1-cyanocyclopropyl)-2-[5-(difluoromethyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 123859288
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 123938436
(2R)-4-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
CID 161293926
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118309344
4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
CID 161125554
1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 157073189
1-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 140753974
1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147477398
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159884000

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?
The IUPAC name of 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile (CID 161079732) is 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?
The canonical SMILES for 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile is N#CC(CC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn2ccccc2c1-c1ccc(N2CCS(=O)(=O)CC2)cc1)CC(F)(F)F.
What is the InChIKey of 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?
The InChIKey is UFTGRQOWIVCPGS-QENMJEOYSA-N. The full InChI is InChI=1S/C29H29F5N4O3S/c30-28(31)9-8-22(23(17-28)25(39)15-19(18-35)16-29(32,33)34)27-26(24-3-1-2-10-38(24)36-27)20-4-6-21(7-5-20)37-11-13-42(40,41)14-12-37/h1-7,10,19,22-23H,8-9,11-17H2/t19?,22-,23-/m1/s1.
What are the key properties of 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile?
2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile has a molecular weight of 608.63 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2R)-2-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazolo[1,5-a]pyridin-2-yl]-5,5-difluorocyclohexyl]-2-oxoethyl]-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 161079732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).