trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide

C30H33FN6O3S — CID 118309029

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ncccc1F
InChIInChI=1S/C30H33FN6O3S/c1-20-26(21-8-10-22(11-9-21)36-15-17-41(39,40)18-16-36)27(35-37(20)28-25(31)7-4-14-33-28)23-5-2-3-6-24(23)29(38)34-30(19-32)12-13-30/h4,7-11,14,23-24H,2-3,5-6,12-13,15-18H2,1H3,(H,34,38)/t23-,24-/m1/s1
InChIKeyPKVBBLBMPUTFGC-DNQXCXABSA-N
MW576.70 g/mol
LogP4.06
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309029) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118309029
Molecular FormulaC30H33FN6O3S
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ncccc1F
InChIInChI=1S/C30H33FN6O3S/c1-20-26(21-8-10-22(11-9-21)36-15-17-41(39,40)18-16-36)27(35-37(20)28-25(31)7-4-14-33-28)23-5-2-3-6-24(23)29(38)34-30(19-32)12-13-30/h4,7-11,14,23-24H,2-3,5-6,12-13,15-18H2,1H3,(H,34,38)/t23-,24-/m1/s1
InChIKeyPKVBBLBMPUTFGC-DNQXCXABSA-N
XLogP4.06
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
(2S)-4-[(1R,2R)-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-4-oxo-2-propan-2-ylbutanenitrile
CID 161265641
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956
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-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118018116
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
(2R)-N-(1-cyanocyclopropyl)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 166839704
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-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
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
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309029) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is Cc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCCC[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ncccc1F.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is PKVBBLBMPUTFGC-DNQXCXABSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-20-26(21-8-10-22(11-9-21)36-15-17-41(39,40)18-16-36)27(35-37(20)28-25(31)7-4-14-33-28)23-5-2-3-6-24(23)29(38)34-30(19-32)12-13-30/h4,7-11,14,23-24H,2-3,5-6,12-13,15-18H2,1H3,(H,34,38)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).