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

C30H30F3N5O3S — CID 118309123

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/t24-,25-/m1/s1
InChIKeyWYLCINBRBKLLTK-JWQCQUIFSA-N
MW597.66 g/mol
LogP4.60
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 118309123) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 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)pyrazol-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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
PubChem CID118309123
Molecular FormulaC30H30F3N5O3S
Molecular Weight597.66 g/mol
Exact Mass597.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/t24-,25-/m1/s1
InChIKeyWYLCINBRBKLLTK-JWQCQUIFSA-N
XLogP4.60
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)pyrazol-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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide (CID 118309123) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-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)pyrazol-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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CC(F)(F)CC[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is WYLCINBRBKLLTK-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/t24-,25-/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)pyrazol-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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 4.60, 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)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118309123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).