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

C30H29F5N6O3S — CID 123859288

IUPACN-(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
SMILESN#CC1(NC(=O)C2CC(F)(F)CCC2c2nn(-c3ccc(F)cn3)c(C(F)F)c2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H29F5N6O3S/c31-19-3-6-23(37-16-19)41-26(27(32)33)24(18-1-4-20(5-2-18)40-11-13-45(43,44)14-12-40)25(39-41)21-7-8-30(34,35)15-22(21)28(42)38-29(17-36)9-10-29/h1-6,16,21-22,27H,7-15H2,(H,38,42)
InChIKeyOCZFKMVGSRDBFS-UHFFFAOYSA-N
MW648.66 g/mol
LogP4.94
Rot. Bonds7

About 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

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 (PubChem CID 123859288) has the molecular formula C30H29F5N6O3S and a molecular weight of 648.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID123859288
Molecular FormulaC30H29F5N6O3S
Molecular Weight648.66 g/mol
Exact Mass648.19
IUPAC NameN-(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
SMILESN#CC1(NC(=O)C2CC(F)(F)CCC2c2nn(-c3ccc(F)cn3)c(C(F)F)c2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H29F5N6O3S/c31-19-3-6-23(37-16-19)41-26(27(32)33)24(18-1-4-20(5-2-18)40-11-13-45(43,44)14-12-40)25(39-41)21-7-8-30(34,35)15-22(21)28(42)38-29(17-36)9-10-29/h1-6,16,21-22,27H,7-15H2,(H,38,42)
InChIKeyOCZFKMVGSRDBFS-UHFFFAOYSA-N
XLogP4.94
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.66
LogP ≤ 54.94
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
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
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118011070
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
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-[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
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
N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901345
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-[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
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
(1S)-N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen
CID 144825436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(NC(=O)C2CC(F)(F)CCC2c2nn(-c3ccc(F)cn3)c(C(F)F)c2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is OCZFKMVGSRDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N6O3S/c31-19-3-6-23(37-16-19)41-26(27(32)33)24(18-1-4-20(5-2-18)40-11-13-45(43,44)14-12-40)25(39-41)21-7-8-30(34,35)15-22(21)28(42)38-29(17-36)9-10-29/h1-6,16,21-22,27H,7-15H2,(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 648.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123859288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).