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

C30H33FN6O3S — CID 118309041

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-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)NC2(C#N)CC2)nn1-c1ccc(F)cn1
InChIInChI=1S/C30H33FN6O3S/c1-20-27(21-6-9-23(10-7-21)36-14-16-41(39,40)17-15-36)28(35-37(20)26-11-8-22(31)18-33-26)24-4-2-3-5-25(24)29(38)34-30(19-32)12-13-30/h6-11,18,24-25H,2-5,12-17H2,1H3,(H,34,38)/t24-,25-/m1/s1
InChIKeyNWOBCAMKUAZTHL-JWQCQUIFSA-N
MW576.70 g/mol
LogP4.06
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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 118309041) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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 CID118309041
Molecular FormulaC30H33FN6O3S
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-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)NC2(C#N)CC2)nn1-c1ccc(F)cn1
InChIInChI=1S/C30H33FN6O3S/c1-20-27(21-6-9-23(10-7-21)36-14-16-41(39,40)17-15-36)28(35-37(20)26-11-8-22(31)18-33-26)24-4-2-3-5-25(24)29(38)34-30(19-32)12-13-30/h6-11,18,24-25H,2-5,12-17H2,1H3,(H,34,38)/t24-,25-/m1/s1
InChIKeyNWOBCAMKUAZTHL-JWQCQUIFSA-N
XLogP4.06
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-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-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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 118309041) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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)NC2(C#N)CC2)nn1-c1ccc(F)cn1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-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 NWOBCAMKUAZTHL-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-20-27(21-6-9-23(10-7-21)36-14-16-41(39,40)17-15-36)28(35-37(20)26-11-8-22(31)18-33-26)24-4-2-3-5-25(24)29(38)34-30(19-32)12-13-30/h6-11,18,24-25H,2-5,12-17H2,1H3,(H,34,38)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-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-(1-cyanocyclopropyl)-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 576.70 g/mol, XLogP of 4.06, 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-(1-cyanocyclopropyl)-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 118309041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).