3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine

C32H36FN9O — CID 67104418

About 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine (PubChem CID 67104418) has the molecular formula C32H36FN9O and a molecular weight of 581.70 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 67104418
• Molecular Formula: C32H36FN9O
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.30
• IUPAC Name: 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1OC21CCCC1
• InChI: InChI=1S/C32H36FN9O/c33-25-19-21(9-10-26(25)41-17-11-22(12-18-41)40-15-5-6-16-40)35-31-36-30(34)42(39-31)28-20-24-29(38-37-28)23-7-1-2-8-27(23)43-32(24)13-3-4-14-32/h1-2,7-10,19-20,22H,3-6,11-18H2,(H3,34,35,36,39)
• InChIKey: IHYWAUYWBKJYEL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine (CID 67104418) is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1OC21CCCC1.

What is the InChIKey of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is IHYWAUYWBKJYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN9O/c33-25-19-21(9-10-26(25)41-17-11-22(12-18-41)40-15-5-6-16-40)35-31-36-30(34)42(39-31)28-20-24-29(38-37-28)23-7-1-2-8-27(23)43-32(24)13-3-4-14-32/h1-2,7-10,19-20,22H,3-6,11-18H2,(H3,34,35,36,39).

What are the key properties of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine?

3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 581.70 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-spiro[chromeno[4,3-c]pyridazine-5,1'-cyclopentane]-3-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67104418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).