trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C33H39FN6O2S — CID 118308974

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118308974) has the molecular formula C33H39FN6O2S and a molecular weight of 602.78 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118308974
• Molecular Formula: C33H39FN6O2S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.28
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: CC(C)N=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
• InChI: InChI=1S/C33H39FN6O2S/c1-23(2)38-43(42)19-17-39(18-20-43)26-11-7-24(8-12-26)30-21-40(27-13-9-25(34)10-14-27)37-31(30)28-5-3-4-6-29(28)32(41)36-33(22-35)15-16-33/h7-14,21,23,28-29H,3-6,15-20H2,1-2H3,(H,36,41)/t28-,29-/m1/s1
• InChIKey: ZEDSXLRUIPZIJB-FQLXRVMXSA-N
• XLogP: 5.82
• TPSA: 103.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118308974) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is CC(C)N=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.

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

The InChIKey is ZEDSXLRUIPZIJB-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H39FN6O2S/c1-23(2)38-43(42)19-17-39(18-20-43)26-11-7-24(8-12-26)30-21-40(27-13-9-25(34)10-14-27)37-31(30)28-5-3-4-6-29(28)32(41)36-33(22-35)15-16-33/h7-14,21,23,28-29H,3-6,15-20H2,1-2H3,(H,36,41)/t28-,29-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(4-fluorophenyl)-4-[4-(1-oxo-1-propan-2-ylimino-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118308974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).