methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C31H29F2N7O4 — CID 146175161

About methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 146175161) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• PubChem CID: 146175161
• Molecular Formula: C31H29F2N7O4
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2cc(-c3ccc(NC(O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C31H29F2N7O4/c1-44-31(43)38-13-10-18(11-14-38)26-16-24(27-28(34)35-17-36-40(26)27)22-9-6-20(15-25(22)33)37-29(41)23-3-2-12-39(30(23)42)21-7-4-19(32)5-8-21/h2-9,12,15-18,29,37,41H,10-11,13-14H2,1H3,(H2,34,35,36)
• InChIKey: MXJYJDXELUTJNE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 146175161) is methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cc(-c3ccc(NC(O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1.

What is the InChIKey of methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The InChIKey is MXJYJDXELUTJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-44-31(43)38-13-10-18(11-14-38)26-16-24(27-28(34)35-17-36-40(26)27)22-9-6-20(15-25(22)33)37-29(41)23-3-2-12-39(30(23)42)21-7-4-19(32)5-8-21/h2-9,12,15-18,29,37,41H,10-11,13-14H2,1H3,(H2,34,35,36).

What are the key properties of methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 601.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-amino-5-[2-fluoro-4-[[[1-(4-fluorophenyl)-2-oxo-3-pyridinyl]-hydroxymethyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146175161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).