(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

C30H31ClN6O3S — CID 129132994

IUPAC(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
SMILESN#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H31ClN6O3S/c31-22-3-6-27(33-16-22)37-17-26(19-1-4-23(5-2-19)36-9-11-41(39,40)12-10-36)28(35-37)24-14-20-13-21(20)15-25(24)29(38)34-30(18-32)7-8-30/h1-6,16-17,20-21,24-25H,7-15H2,(H,34,38)/t20-,21+,24+,25+/m0/s1
InChIKeySBCVQXBUXOKWKN-ZNDGRNAPSA-N
MW591.14 g/mol
LogP4.12
Rot. Bonds6

About (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

(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 (PubChem CID 129132994) has the molecular formula C30H31ClN6O3S and a molecular weight of 591.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129132994
Molecular FormulaC30H31ClN6O3S
Molecular Weight591.14 g/mol
Exact Mass590.19
IUPAC Name(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
SMILESN#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H31ClN6O3S/c31-22-3-6-27(33-16-22)37-17-26(19-1-4-23(5-2-19)36-9-11-41(39,40)12-10-36)28(35-37)24-14-20-13-21(20)15-25(24)29(38)34-30(18-32)7-8-30/h1-6,16-17,20-21,24-25H,7-15H2,(H,34,38)/t20-,21+,24+,25+/m0/s1
InChIKeySBCVQXBUXOKWKN-ZNDGRNAPSA-N
XLogP4.12
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.14
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(1R,3R,4R,6S)-4-[2-(5-chloro-3-pyridinyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)bicyclo[4.1.0]heptane-3-carboxamide
CID 118008914
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
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-[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
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-[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-[1-[4-(difluoromethoxy)phenyl]-4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309493
cis-(2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 166839714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2nn(-c3ccc(Cl)cn3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is SBCVQXBUXOKWKN-ZNDGRNAPSA-N. The full InChI is InChI=1S/C30H31ClN6O3S/c31-22-3-6-27(33-16-22)37-17-26(19-1-4-23(5-2-19)36-9-11-41(39,40)12-10-36)28(35-37)24-14-20-13-21(20)15-25(24)29(38)34-30(18-32)7-8-30/h1-6,16-17,20-21,24-25H,7-15H2,(H,34,38)/t20-,21+,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.14 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129132994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).