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

C32H38FN5O3S — CID 129132999

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide (PubChem CID 129132999) has the molecular formula C32H38FN5O3S and a molecular weight of 591.75 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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide
• PubChem CID: 129132999
• Molecular Formula: C32H38FN5O3S
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.27
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide
• SMILES: CC1(C)CC[C@@H](C(=O)NC2(C#N)CC2)[C@H](c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)C1
• InChI: InChI=1S/C32H38FN5O3S/c1-31(2)12-11-26(30(39)35-32(21-34)13-14-32)27(19-31)29-28(20-38(36-29)25-9-5-23(33)6-10-25)22-3-7-24(8-4-22)37-15-17-42(40,41)18-16-37/h3-10,20,26-27,40-41H,11-19H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
• InChIKey: GTGVZWWVWFUMAC-KAYWLYCHSA-N
• XLogP: 6.33
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide (CID 129132999) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide is CC1(C)CC[C@@H](C(=O)NC2(C#N)CC2)[C@H](c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)C1.

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

The InChIKey is GTGVZWWVWFUMAC-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H38FN5O3S/c1-31(2)12-11-26(30(39)35-32(21-34)13-14-32)27(19-31)29-28(20-38(36-29)25-9-5-23(33)6-10-25)22-3-7-24(8-4-22)37-15-17-42(40,41)18-16-37/h3-10,20,26-27,40-41H,11-19H2,1-2H3,(H,35,39)/t26-,27-/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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-fluorophenyl)pyrazol-3-yl]-4,4-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 129132999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).