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

C29H33FN6O3S — CID 118308991

IUPACtrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-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)N[C@@H](C)C#N)nn1-c1ccc(F)cn1
InChIInChI=1S/C29H33FN6O3S/c1-19(17-31)33-29(37)25-6-4-3-5-24(25)28-27(20(2)36(34-28)26-12-9-22(30)18-32-26)21-7-10-23(11-8-21)35-13-15-40(38,39)16-14-35/h7-12,18-19,24-25H,3-6,13-16H2,1-2H3,(H,33,37)/t19-,24+,25+/m0/s1
InChIKeySXBDHFKOAVOJGF-QTLGCAHFSA-N
MW564.69 g/mol
LogP3.92
Rot. Bonds6

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

trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308991) has the molecular formula C29H33FN6O3S and a molecular weight of 564.69 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308991
Molecular FormulaC29H33FN6O3S
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Nametrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-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)N[C@@H](C)C#N)nn1-c1ccc(F)cn1
InChIInChI=1S/C29H33FN6O3S/c1-19(17-31)33-29(37)25-6-4-3-5-24(25)28-27(20(2)36(34-28)26-12-9-22(30)18-32-26)21-7-10-23(11-8-21)35-13-15-40(38,39)16-14-35/h7-12,18-19,24-25H,3-6,13-16H2,1-2H3,(H,33,37)/t19-,24+,25+/m0/s1
InChIKeySXBDHFKOAVOJGF-QTLGCAHFSA-N
XLogP3.92
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308991) is trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-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)N[C@@H](C)C#N)nn1-c1ccc(F)cn1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is SXBDHFKOAVOJGF-QTLGCAHFSA-N. The full InChI is InChI=1S/C29H33FN6O3S/c1-19(17-31)33-29(37)25-6-4-3-5-24(25)28-27(20(2)36(34-28)26-12-9-22(30)18-32-26)21-7-10-23(11-8-21)35-13-15-40(38,39)16-14-35/h7-12,18-19,24-25H,3-6,13-16H2,1-2H3,(H,33,37)/t19-,24+,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 3.92, 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-[(1S)-1-cyanoethyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).