trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide

C29H35N7O4S — CID 118309343

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309343) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309343
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(-n2cc(-c3ccc(N4CCS(O)(O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)nn1
• InChI: InChI=1S/C29H35N7O4S/c1-40-26-11-10-25(32-33-26)36-18-24(20-6-8-21(9-7-20)35-14-16-41(38,39)17-15-35)27(34-36)22-4-2-3-5-23(22)28(37)31-29(19-30)12-13-29/h6-11,18,22-23,38-39H,2-5,12-17H2,1H3,(H,31,37)/t22-,23-/m1/s1
• InChIKey: RKSGMPRPZWYUMR-DHIUTWEWSA-N
• XLogP: 4.35
• TPSA: 149.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309343) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is COc1ccc(-n2cc(-c3ccc(N4CCS(O)(O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)nn1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is RKSGMPRPZWYUMR-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-40-26-11-10-25(32-33-26)36-18-24(20-6-8-21(9-7-20)35-14-16-41(38,39)17-15-35)27(34-36)22-4-2-3-5-23(22)28(37)31-29(19-30)12-13-29/h6-11,18,22-23,38-39H,2-5,12-17H2,1H3,(H,31,37)/t22-,23-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 577.71 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(6-methoxypyridazin-3-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).