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

C31H32F3N5O3S — CID 118308988

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H32F3N5O3S/c1-20-27(21-2-6-23(7-3-21)38-14-16-43(41,42)17-15-38)28(37-39(20)24-8-4-22(32)5-9-24)25-10-11-31(33,34)18-26(25)29(40)36-30(19-35)12-13-30/h2-9,25-26H,10-18H2,1H3,(H,36,40)/t25-,26-/m1/s1
InChIKeyVWQYSIOBQDSNJN-CLJLJLNGSA-N
MW611.69 g/mol
LogP4.91
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 118308988) has the molecular formula C31H32F3N5O3S and a molecular weight of 611.69 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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
PubChem CID118308988
Molecular FormulaC31H32F3N5O3S
Molecular Weight611.69 g/mol
Exact Mass611.22
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H32F3N5O3S/c1-20-27(21-2-6-23(7-3-21)38-14-16-43(41,42)17-15-38)28(37-39(20)24-8-4-22(32)5-9-24)25-10-11-31(33,34)18-26(25)29(40)36-30(19-35)12-13-30/h2-9,25-26H,10-18H2,1H3,(H,36,40)/t25-,26-/m1/s1
InChIKeyVWQYSIOBQDSNJN-CLJLJLNGSA-N
XLogP4.91
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 118308996
CID 118308996
CID 118309123
CID 118309123
CID 168275432
CID 168275432
CID 168275459
CID 168275459
CID 168283144
CID 168283144
CID 168293007
CID 168293007
CID 57586215
CID 57586215
CID 118308957
CID 118308957
CID 118308971
CID 118308971
CID 118308973
CID 118308973
CID 118308974
CID 118308974
CID 118308994
CID 118308994

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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 118308988) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is Cc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is VWQYSIOBQDSNJN-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H32F3N5O3S/c1-20-27(21-2-6-23(7-3-21)38-14-16-43(41,42)17-15-38)28(37-39(20)24-8-4-22(32)5-9-24)25-10-11-31(33,34)18-26(25)29(40)36-30(19-35)12-13-30/h2-9,25-26H,10-18H2,1H3,(H,36,40)/t25-,26-/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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118308988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).