trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide

C32H36N6O3S — CID 118309125

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309125) has the molecular formula C32H36N6O3S and a molecular weight of 584.75 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-(1H-indol-5-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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309125
• Molecular Formula: C32H36N6O3S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.26
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc4[nH]ccc4c3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C32H36N6O3S/c33-21-32(12-13-32)35-31(39)27-4-2-1-3-26(27)30-28(20-38(36-30)25-9-10-29-23(19-25)11-14-34-29)22-5-7-24(8-6-22)37-15-17-42(40,41)18-16-37/h5-11,14,19-20,26-27,34,40-41H,1-4,12-13,15-18H2,(H,35,39)/t26-,27-/m1/s1
• InChIKey: KIGLQTWPIIMYER-KAYWLYCHSA-N
• XLogP: 6.04
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
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-(1H-indol-5-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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309125) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-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-(1H-indol-5-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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3ccc4[nH]ccc4c3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The InChIKey is KIGLQTWPIIMYER-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H36N6O3S/c33-21-32(12-13-32)35-31(39)27-4-2-1-3-26(27)30-28(20-38(36-30)25-9-10-29-23(19-25)11-14-34-29)22-5-7-24(8-6-22)37-15-17-42(40,41)18-16-37/h5-11,14,19-20,26-27,34,40-41H,1-4,12-13,15-18H2,(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-(1H-indol-5-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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 584.75 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 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-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).