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]-5,5-difluorocyclohexane-1-carboxamide

C30H31F3N6O3S — CID 118308971

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]-5,5-difluorocyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cn1
InChIInChI=1S/C30H31F3N6O3S/c1-19-26(20-2-5-22(6-3-20)38-12-14-43(41,42)15-13-38)27(37-39(19)25-7-4-21(31)17-35-25)23-8-9-30(32,33)16-24(23)28(40)36-29(18-34)10-11-29/h2-7,17,23-24H,8-16H2,1H3,(H,36,40)/t23-,24-/m1/s1
InChIKeyWJDXENRDWKUDGH-DNQXCXABSA-N
MW612.68 g/mol
LogP4.31
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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-1-carboxamide (PubChem CID 118308971) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-1-carboxamide
PubChem CID118308971
Molecular FormulaC30H31F3N6O3S
Molecular Weight612.68 g/mol
Exact Mass612.21
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]-5,5-difluorocyclohexane-1-carboxamide
SMILESCc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)nn1-c1ccc(F)cn1
InChIInChI=1S/C30H31F3N6O3S/c1-19-26(20-2-5-22(6-3-20)38-12-14-43(41,42)15-13-38)27(37-39(19)25-7-4-21(31)17-35-25)23-8-9-30(32,33)16-24(23)28(40)36-29(18-34)10-11-29/h2-7,17,23-24H,8-16H2,1H3,(H,36,40)/t23-,24-/m1/s1
InChIKeyWJDXENRDWKUDGH-DNQXCXABSA-N
XLogP4.31
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 54.31
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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-1-carboxamide (CID 118308971) 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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-1-carboxamide is Cc1c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)c([C@@H]2CCC(F)(F)C[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]-5,5-difluorocyclohexane-1-carboxamide?
The InChIKey is WJDXENRDWKUDGH-DNQXCXABSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-19-26(20-2-5-22(6-3-20)38-12-14-43(41,42)15-13-38)27(37-39(19)25-7-4-21(31)17-35-25)23-8-9-30(32,33)16-24(23)28(40)36-29(18-34)10-11-29/h2-7,17,23-24H,8-16H2,1H3,(H,36,40)/t23-,24-/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]-5,5-difluorocyclohexane-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]-5,5-difluorocyclohexane-1-carboxamide has a molecular weight of 612.68 g/mol, XLogP of 4.31, 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]-5,5-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118308971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).