(3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide

C31H34FN5O3S — CID 118309009

About (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide

(3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 118309009) has the molecular formula C31H34FN5O3S and a molecular weight of 575.71 g/mol. Its IUPAC name is (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide
• PubChem CID: 118309009
• Molecular Formula: C31H34FN5O3S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.24
• IUPAC Name: (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2CC3CC3C[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1
• InChI: InChI=1S/C31H34FN5O3S/c32-23-3-7-25(8-4-23)37-18-28(20-1-5-24(6-2-20)36-11-13-41(39,40)14-12-36)29(35-37)26-16-21-15-22(21)17-27(26)30(38)34-31(19-33)9-10-31/h1-8,18,21-22,26-27,39-40H,9-17H2,(H,34,38)/t21?,22?,26-,27-/m1/s1
• InChIKey: IIKWPMVUXMXTII-NLWWKBGLSA-N
• XLogP: 5.55
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide?

The IUPAC name of (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide (CID 118309009) is (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide.

What is the SMILES notation for (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide?

The canonical SMILES for (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide is N#CC1(NC(=O)[C@@H]2CC3CC3C[C@H]2c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(O)(O)CC3)cc2)CC1.

What is the InChIKey of (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide?

The InChIKey is IIKWPMVUXMXTII-NLWWKBGLSA-N. The full InChI is InChI=1S/C31H34FN5O3S/c32-23-3-7-25(8-4-23)37-18-28(20-1-5-24(6-2-20)36-11-13-41(39,40)14-12-36)29(35-37)26-16-21-15-22(21)17-27(26)30(38)34-31(19-33)9-10-31/h1-8,18,21-22,26-27,39-40H,9-17H2,(H,34,38)/t21?,22?,26-,27-/m1/s1.

What are the key properties of (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide?

(3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-(1-cyanocyclopropyl)-4-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]bicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 118309009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).