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

C30H33FN6O4S — CID 123326958

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 123326958) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 123326958
• Molecular Formula: C30H33FN6O4S
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.23
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
• SMILES: N#CC1(NC(=O)C2CCCCC2c2nn(-c3ccc(F)cn3)c(CO)c2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C30H33FN6O4S/c31-21-7-10-26(33-17-21)37-25(18-38)27(20-5-8-22(9-6-20)36-13-15-42(40,41)16-14-36)28(35-37)23-3-1-2-4-24(23)29(39)34-30(19-32)11-12-30/h5-10,17,23-24,38H,1-4,11-16,18H2,(H,34,39)
• InChIKey: BRDHFTWRLMEOKE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 141.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 123326958) is N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2nn(-c3ccc(F)cn3)c(CO)c2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

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

The InChIKey is BRDHFTWRLMEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c31-21-7-10-26(33-17-21)37-25(18-38)27(20-5-8-22(9-6-20)36-13-15-42(40,41)16-14-36)28(35-37)23-3-1-2-4-24(23)29(39)34-30(19-32)11-12-30/h5-10,17,23-24,38H,1-4,11-16,18H2,(H,34,39).

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

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123326958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).