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

C29H34FN7O2S — CID 118308961

IUPACtrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@@H](C)C#N)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C29H34FN7O2S/c1-19(18-31)34-29(38)24-7-4-3-6-23(24)27-26(20(2)37(35-27)28-25(30)8-5-13-33-28)21-9-11-22(12-10-21)36-14-16-40(32,39)17-15-36/h5,8-13,19,23-24,32H,3-4,6-7,14-17H2,1-2H3,(H,34,38)/t19-,23+,24+/m0/s1
InChIKeyGLOYDNVLHHDCNQ-WUMKDDEVSA-N
MW563.70 g/mol
LogP4.55
Rot. Bonds6

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

trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308961) has the molecular formula C29H34FN7O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID118308961
Molecular FormulaC29H34FN7O2S
Molecular Weight563.70 g/mol
Exact Mass563.25
IUPAC Nametrans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide
SMILES[H]N=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@@H](C)C#N)nn(-c4ncccc4F)c3C)cc2)CC1
InChIInChI=1S/C29H34FN7O2S/c1-19(18-31)34-29(38)24-7-4-3-6-23(24)27-26(20(2)37(35-27)28-25(30)8-5-13-33-28)21-9-11-22(12-10-21)36-14-16-40(32,39)17-15-36/h5,8-13,19,23-24,32H,3-4,6-7,14-17H2,1-2H3,(H,34,38)/t19-,23+,24+/m0/s1
InChIKeyGLOYDNVLHHDCNQ-WUMKDDEVSA-N
XLogP4.55
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-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-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308961) is trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is [H]N=S1(=O)CCN(c2ccc(-c3c([C@@H]4CCCC[C@H]4C(=O)N[C@@H](C)C#N)nn(-c4ncccc4F)c3C)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is GLOYDNVLHHDCNQ-WUMKDDEVSA-N. The full InChI is InChI=1S/C29H34FN7O2S/c1-19(18-31)34-29(38)24-7-4-3-6-23(24)27-26(20(2)37(35-27)28-25(30)8-5-13-33-28)21-9-11-22(12-10-21)36-14-16-40(32,39)17-15-36/h5,8-13,19,23-24,32H,3-4,6-7,14-17H2,1-2H3,(H,34,38)/t19-,23+,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-1-cyanoethyl]-2-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 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-[1-(3-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-5-methylpyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).