1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea

C22H25F2N5O4 — CID 175134138

About 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 175134138) has the molecular formula C22H25F2N5O4 and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
• PubChem CID: 175134138
• Molecular Formula: C22H25F2N5O4
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.19
• IUPAC Name: 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea
• SMILES: O=C(Nc1nc(N2CCCC2c2cc(F)ccc2F)ccc1[N+](=O)[O-])NC1CCC(O)CC1
• InChI: InChI=1S/C22H25F2N5O4/c23-13-3-8-17(24)16(12-13)18-2-1-11-28(18)20-10-9-19(29(32)33)21(26-20)27-22(31)25-14-4-6-15(30)7-5-14/h3,8-10,12,14-15,18,30H,1-2,4-7,11H2,(H2,25,26,27,31)
• InChIKey: WONXGTSJSOQSEX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 120.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?

The IUPAC name of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea (CID 175134138) is 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea.

What is the SMILES notation for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?

The canonical SMILES for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea is O=C(Nc1nc(N2CCCC2c2cc(F)ccc2F)ccc1[N+](=O)[O-])NC1CCC(O)CC1.

What is the InChIKey of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?

The InChIKey is WONXGTSJSOQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O4/c23-13-3-8-17(24)16(12-13)18-2-1-11-28(18)20-10-9-19(29(32)33)21(26-20)27-22(31)25-14-4-6-15(30)7-5-14/h3,8-10,12,14-15,18,30H,1-2,4-7,11H2,(H2,25,26,27,31).

What are the key properties of 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea?

1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 461.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 175134138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).