7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one

C27H29Cl2F4N7O2 — CID 172783109

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one

7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one (PubChem CID 172783109) has the molecular formula C27H29Cl2F4N7O2 and a molecular weight of 630.47 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
• PubChem CID: 172783109
• Molecular Formula: C27H29Cl2F4N7O2
• Molecular Weight: 630.47 g/mol
• Exact Mass: 629.17
• IUPAC Name: 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
• SMILES: C[C@H]1CNCCN1c1nc(OCC23CCCN2CCC3)nn2c(=O)c(-c3c(N)c(Cl)cc(Cl)c3F)c(C(F)(F)F)cc12
• InChI: InChI=1S/C27H29Cl2F4N7O2/c1-14-12-35-6-9-39(14)23-18-10-15(27(31,32)33)19(20-21(30)16(28)11-17(29)22(20)34)24(41)40(18)37-25(36-23)42-13-26-4-2-7-38(26)8-3-5-26/h10-11,14,35H,2-9,12-13,34H2,1H3/t14-/m0/s1
• InChIKey: ONIGWOWIJGYEQQ-AWEZNQCLSA-N
• XLogP: 4.61
• TPSA: 101.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.47
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one (CID 172783109) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one.

What is the SMILES notation for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The canonical SMILES for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one is C[C@H]1CNCCN1c1nc(OCC23CCCN2CCC3)nn2c(=O)c(-c3c(N)c(Cl)cc(Cl)c3F)c(C(F)(F)F)cc12.

What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The InChIKey is ONIGWOWIJGYEQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H29Cl2F4N7O2/c1-14-12-35-6-9-39(14)23-18-10-15(27(31,32)33)19(20-21(30)16(28)11-17(29)22(20)34)24(41)40(18)37-25(36-23)42-13-26-4-2-7-38(26)8-3-5-26/h10-11,14,35H,2-9,12-13,34H2,1H3/t14-/m0/s1.

What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one has a molecular weight of 630.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one is sourced from PubChem (CID 172783109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).