N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine

C23H23ClFN5 — CID 154674458

About N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine

N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine (PubChem CID 154674458) has the molecular formula C23H23ClFN5 and a molecular weight of 423.92 g/mol. Its IUPAC name is N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine.

Molecular Properties

• Compound Name: N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine
• PubChem CID: 154674458
• Molecular Formula: C23H23ClFN5
• Molecular Weight: 423.92 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine
• SMILES: C=C1NC2(CCC2)Cc2[nH]c(-c3ccnc(NC)c3)c(Nc3cccc(F)c3Cl)c21
• InChI: InChI=1S/C23H23ClFN5/c1-13-19-17(12-23(30-13)8-4-9-23)29-21(14-7-10-27-18(11-14)26-2)22(19)28-16-6-3-5-15(25)20(16)24/h3,5-7,10-11,28-30H,1,4,8-9,12H2,2H3,(H,26,27)
• InChIKey: MMAKFJCAYWEGTL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 64.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine?

The IUPAC name of N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine (CID 154674458) is N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine.

What is the SMILES notation for N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine?

The canonical SMILES for N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine is C=C1NC2(CCC2)Cc2[nH]c(-c3ccnc(NC)c3)c(Nc3cccc(F)c3Cl)c21.

What is the InChIKey of N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine?

The InChIKey is MMAKFJCAYWEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5/c1-13-19-17(12-23(30-13)8-4-9-23)29-21(14-7-10-27-18(11-14)26-2)22(19)28-16-6-3-5-15(25)20(16)24/h3,5-7,10-11,28-30H,1,4,8-9,12H2,2H3,(H,26,27).

What are the key properties of N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine?

N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine has a molecular weight of 423.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-fluorophenyl)-2-[2-(methylamino)-4-pyridinyl]-4-methylidenespiro[5,7-dihydro-1H-pyrrolo[3,2-c]pyridine-6,1'-cyclobutane]-3-amine is sourced from PubChem (CID 154674458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).