trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

C29H30F2N6O3S — CID 118309423

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 118309423) has the molecular formula C29H30F2N6O3S and a molecular weight of 580.66 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 118309423
• Molecular Formula: C29H30F2N6O3S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.21
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3cc(F)cnc3F)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C29H30F2N6O3S/c30-20-15-25(27(31)33-16-20)37-17-24(19-5-7-21(8-6-19)36-11-13-41(39,40)14-12-36)26(35-37)22-3-1-2-4-23(22)28(38)34-29(18-32)9-10-29/h5-8,15-17,22-23H,1-4,9-14H2,(H,34,38)/t22-,23-/m1/s1
• InChIKey: PSQPMVMSXQHIBA-DHIUTWEWSA-N
• XLogP: 3.89
• TPSA: 120.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 118309423) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-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-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nn(-c3cc(F)cnc3F)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is PSQPMVMSXQHIBA-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H30F2N6O3S/c30-20-15-25(27(31)33-16-20)37-17-24(19-5-7-21(8-6-19)36-11-13-41(39,40)14-12-36)26(35-37)22-3-1-2-4-23(22)28(38)34-29(18-32)9-10-29/h5-8,15-17,22-23H,1-4,9-14H2,(H,34,38)/t22-,23-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 3.89, 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-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118309423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).