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

C31H37FN6O3S — CID 118308999

IUPACtrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-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#N)C(C)C)nn1-c1ncccc1F
InChIInChI=1S/C31H37FN6O3S/c1-20(2)27(19-33)35-31(39)25-8-5-4-7-24(25)29-28(21(3)38(36-29)30-26(32)9-6-14-34-30)22-10-12-23(13-11-22)37-15-17-42(40,41)18-16-37/h6,9-14,20,24-25,27H,4-5,7-8,15-18H2,1-3H3,(H,35,39)/t24-,25-,27-/m1/s1
InChIKeyDMIGINLNUUDYGN-RGSZASNESA-N
MW592.74 g/mol
LogP4.55
Rot. Bonds7

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

trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308999) has the molecular formula C31H37FN6O3S and a molecular weight of 592.74 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308999
Molecular FormulaC31H37FN6O3S
Molecular Weight592.74 g/mol
Exact Mass592.26
IUPAC Nametrans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-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#N)C(C)C)nn1-c1ncccc1F
InChIInChI=1S/C31H37FN6O3S/c1-20(2)27(19-33)35-31(39)25-8-5-4-7-24(25)29-28(21(3)38(36-29)30-26(32)9-6-14-34-30)22-10-12-23(13-11-22)37-15-17-42(40,41)18-16-37/h6,9-14,20,24-25,27H,4-5,7-8,15-18H2,1-3H3,(H,35,39)/t24-,25-,27-/m1/s1
InChIKeyDMIGINLNUUDYGN-RGSZASNESA-N
XLogP4.55
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-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-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-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 118308999) is trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-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#N)C(C)C)nn1-c1ncccc1F.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is DMIGINLNUUDYGN-RGSZASNESA-N. The full InChI is InChI=1S/C31H37FN6O3S/c1-20(2)27(19-33)35-31(39)25-8-5-4-7-24(25)29-28(21(3)38(36-29)30-26(32)9-6-14-34-30)22-10-12-23(13-11-22)37-15-17-42(40,41)18-16-37/h6,9-14,20,24-25,27H,4-5,7-8,15-18H2,1-3H3,(H,35,39)/t24-,25-,27-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-1-cyano-2-methylpropyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 4.55, 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-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(3-fluoro-2-pyridinyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).