N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

C28H33N5O4 — CID 165162266

About N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162266) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
• PubChem CID: 165162266
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
• SMILES: CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)(CC#N)CC4)nc3cc2OCC2CC2)[n+]1[O-]
• InChI: InChI=1S/C28H33N5O4/c1-18(2)24-4-3-5-25(33(24)36)27(34)30-23-14-20-16-32(21-8-10-28(35,11-9-21)12-13-29)31-22(20)15-26(23)37-17-19-6-7-19/h3-5,14-16,18-19,21,35H,6-12,17H2,1-2H3,(H,30,34)
• InChIKey: WPBHPIQKRVLRTI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 127.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The IUPAC name of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162266) is N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

What is the SMILES notation for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The canonical SMILES for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(O)(CC#N)CC4)nc3cc2OCC2CC2)[n+]1[O-].

What is the InChIKey of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The InChIKey is WPBHPIQKRVLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(2)24-4-3-5-25(33(24)36)27(34)30-23-14-20-16-32(21-8-10-28(35,11-9-21)12-13-29)31-22(20)15-26(23)37-17-19-6-7-19/h3-5,14-16,18-19,21,35H,6-12,17H2,1-2H3,(H,30,34).

What are the key properties of N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-(cyclopropylmethoxy)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).