N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide

C26H35N7O2 — CID 170118176

About N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide

N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (PubChem CID 170118176) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 170118176
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
• SMILES: N#CCC1(n2cc(C(N)O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCC3)cc2)CC1
• InChI: InChI=1S/C26H35N7O2/c27-12-9-26(33-18-22(23(28)34)24(30-33)29-25(35)20-5-6-20)10-15-31(16-11-26)17-19-3-7-21(8-4-19)32-13-1-2-14-32/h3-4,7-8,18,20,23,34H,1-2,5-6,9-11,13-17,28H2,(H,29,30,35)
• InChIKey: DPCHBOUQWYPRAR-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 123.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (CID 170118176) is N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide is N#CCC1(n2cc(C(N)O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCC3)cc2)CC1.

What is the InChIKey of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?

The InChIKey is DPCHBOUQWYPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c27-12-9-26(33-18-22(23(28)34)24(30-33)29-25(35)20-5-6-20)10-15-31(16-11-26)17-19-3-7-21(8-4-19)32-13-1-2-14-32/h3-4,7-8,18,20,23,34H,1-2,5-6,9-11,13-17,28H2,(H,29,30,35).

What are the key properties of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?

N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170118176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).