1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile

C25H31ClFN5O — CID 158776695

About 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 158776695) has the molecular formula C25H31ClFN5O and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 158776695
• Molecular Formula: C25H31ClFN5O
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.22
• IUPAC Name: 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• SMILES: COCCNC1CCC(Cc2cc(-c3cnc(Cl)c(NCC4(C#N)CC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C25H31ClFN5O/c1-33-9-8-29-19-4-2-17(3-5-19)10-20-12-21(22(27)14-30-20)18-11-23(24(26)31-13-18)32-16-25(15-28)6-7-25/h11-14,17,19,29,32H,2-10,16H2,1H3
• InChIKey: IQOCJVBGFQCPGJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (CID 158776695) is 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is COCCNC1CCC(Cc2cc(-c3cnc(Cl)c(NCC4(C#N)CC4)c3)c(F)cn2)CC1.

What is the InChIKey of 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile?

The InChIKey is IQOCJVBGFQCPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O/c1-33-9-8-29-19-4-2-17(3-5-19)10-20-12-21(22(27)14-30-20)18-11-23(24(26)31-13-18)32-16-25(15-28)6-7-25/h11-14,17,19,29,32H,2-10,16H2,1H3.

What are the key properties of 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile?

1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 472.01 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[2-chloro-5-[5-fluoro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158776695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).