trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C32H40FN7O2S — CID 118308979

IUPACtrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C32H40FN7O2S/c1-21(2)28(20-34)37-32(41)26-9-6-5-8-25(26)30-29(22(3)40(38-30)31-27(33)10-7-15-36-31)23-11-13-24(14-12-23)39-16-18-43(42,35-4)19-17-39/h7,10-15,21,25-26,28H,5-6,8-9,16-19H2,1-4H3,(H,37,41)/t25-,26-,28-/m1/s1
InChIKeyFBRFNKYYFGJAPI-STROYTFGSA-N
MW605.78 g/mol
LogP5.24
Rot. Bonds7

About trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308979) has the molecular formula C32H40FN7O2S and a molecular weight of 605.78 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308979
Molecular FormulaC32H40FN7O2S
Molecular Weight605.78 g/mol
Exact Mass605.29
IUPAC Nametrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C32H40FN7O2S/c1-21(2)28(20-34)37-32(41)26-9-6-5-8-25(26)30-29(22(3)40(38-30)31-27(33)10-7-15-36-31)23-11-13-24(14-12-23)39-16-18-43(42,35-4)19-17-39/h7,10-15,21,25-26,28H,5-6,8-9,16-19H2,1-4H3,(H,37,41)/t25-,26-,28-/m1/s1
InChIKeyFBRFNKYYFGJAPI-STROYTFGSA-N
XLogP5.24
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308979) is trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is CN=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@H](C#N)C(C)C)nn(-c4ncccc4F)c3C)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is FBRFNKYYFGJAPI-STROYTFGSA-N. The full InChI is InChI=1S/C32H40FN7O2S/c1-21(2)28(20-34)37-32(41)26-9-6-5-8-25(26)30-29(22(3)40(38-30)31-27(33)10-7-15-36-31)23-11-13-24(14-12-23)39-16-18-43(42,35-4)19-17-39/h7,10-15,21,25-26,28H,5-6,8-9,16-19H2,1-4H3,(H,37,41)/t25-,26-,28-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 605.78 g/mol, XLogP of 5.24, 7 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-cyano-2-methylpropyl]-2-[1-(3-fluoro-2-pyridinyl)-5-methyl-4-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).