2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide

C29H29ClF2N6O3S — CID 123646663

IUPAC2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCC(F)(F)CC2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H29ClF2N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39)
InChIKeyBMDOTTQNTSPNKW-UHFFFAOYSA-N
MW615.11 g/mol
LogP4.51
Rot. Bonds6

About 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide

2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 123646663) has the molecular formula C29H29ClF2N6O3S and a molecular weight of 615.11 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID123646663
Molecular FormulaC29H29ClF2N6O3S
Molecular Weight615.11 g/mol
Exact Mass614.17
IUPAC Name2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCC(F)(F)CC2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H29ClF2N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39)
InChIKeyBMDOTTQNTSPNKW-UHFFFAOYSA-N
XLogP4.51
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.11
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R,3R,4R,6S)-4-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
CID 129132994
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 123512419
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309423
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
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]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 123993478
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309343
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(3,5-difluorophenyl)-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309134
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118308974
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016965
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 123326958
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309037

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide (CID 123646663) is 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCC(F)(F)CC2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BMDOTTQNTSPNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O3S/c30-20-3-6-25(34-16-20)38-17-24(19-1-4-21(5-2-19)37-11-13-42(40,41)14-12-37)26(36-38)23-15-29(31,32)8-7-22(23)27(39)35-28(18-33)9-10-28/h1-6,16-17,22-23H,7-15H2,(H,35,39).
What are the key properties of 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide?
2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 615.11 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123646663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).