N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C40H52F2N8O4 — CID 58263646

IUPACN-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESC=C(CN(C)CCOCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12)CC(C)(C)C
InChIInChI=1S/C40H52F2N8O4/c1-27(23-40(2,3)4)24-48(5)17-19-53-18-14-33-21-29(25-49-15-12-31(43)13-16-49)37-38(44-26-45-50(33)37)54-35-11-10-32(22-34(35)42)46-39(52)47-36(51)20-28-6-8-30(41)9-7-28/h6-11,21-22,26,31H,1,12-20,23-25,43H2,2-5H3,(H2,46,47,51,52)
InChIKeyLOPFHTOFBYUVCK-UHFFFAOYSA-N
MW746.90 g/mol
LogP6.10
Rot. Bonds16

About N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 58263646) has the molecular formula C40H52F2N8O4 and a molecular weight of 746.90 g/mol. Its IUPAC name is N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID58263646
Molecular FormulaC40H52F2N8O4
Molecular Weight746.90 g/mol
Exact Mass746.41
IUPAC NameN-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESC=C(CN(C)CCOCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12)CC(C)(C)C
InChIInChI=1S/C40H52F2N8O4/c1-27(23-40(2,3)4)24-48(5)17-19-53-18-14-33-21-29(25-49-15-12-31(43)13-16-49)37-38(44-26-45-50(33)37)54-35-11-10-32(22-34(35)42)46-39(52)47-36(51)20-28-6-8-30(41)9-7-28/h6-11,21-22,26,31H,1,12-20,23-25,43H2,2-5H3,(H2,46,47,51,52)
InChIKeyLOPFHTOFBYUVCK-UHFFFAOYSA-N
XLogP6.10
TPSA139.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
CID 58263550
1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea
CID 143163671
2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
CID 21081468
2-(4-fluorophenyl)-N-[[3-fluoro-4-(6-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide;2,2,2-trifluoroacetic acid
CID 172690121
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
N-[[3-fluoro-4-[[3-(2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 21081474
2-(4-aminopiperidin-1-yl)-N-(4-ethoxy-3-fluorophenyl)acetamide
CID 115738459
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
tert-butyl N-[3-ethyl-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
CID 59852914
1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride
CID 25197195
2-[4-[2-amino-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-3-pyridinyl]phenyl]acetamide
CID 25195743

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 58263646) is N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is C=C(CN(C)CCOCCc1cc(CN2CCC(N)CC2)c2c(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncnn12)CC(C)(C)C.
What is the InChIKey of N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is LOPFHTOFBYUVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F2N8O4/c1-27(23-40(2,3)4)24-48(5)17-19-53-18-14-33-21-29(25-49-15-12-31(43)13-16-49)37-38(44-26-45-50(33)37)54-35-11-10-32(22-34(35)42)46-39(52)47-36(51)20-28-6-8-30(41)9-7-28/h6-11,21-22,26,31H,1,12-20,23-25,43H2,2-5H3,(H2,46,47,51,52).
What are the key properties of N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 746.90 g/mol, XLogP of 6.10, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]-7-[2-[2-[(4,4-dimethyl-2-methylidenepentyl)-methylamino]ethoxy]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 58263646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).