N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

C35H33F2N7O4 — CID 130447640

IUPACN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESNc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=O)cc3F)c12
InChIInChI=1S/C35H33F2N7O4/c36-21-4-7-23(8-5-21)43-29-2-1-3-31(46)26(29)17-27(35(43)48)34(47)41-22-6-9-24(28(37)16-22)25-18-30(44-32(25)33(38)39-19-40-44)20-10-12-42(13-11-20)14-15-45/h4-9,16-20,45H,1-3,10-15H2,(H,41,47)(H2,38,39,40)
InChIKeyGPNOEUDRIWKLGC-UHFFFAOYSA-N
MW653.69 g/mol
LogP4.35
Rot. Bonds7

About N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 130447640) has the molecular formula C35H33F2N7O4 and a molecular weight of 653.69 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
PubChem CID130447640
Molecular FormulaC35H33F2N7O4
Molecular Weight653.69 g/mol
Exact Mass653.26
IUPAC NameN-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESNc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=O)cc3F)c12
InChIInChI=1S/C35H33F2N7O4/c36-21-4-7-23(8-5-21)43-29-2-1-3-31(46)26(29)17-27(35(43)48)34(47)41-22-6-9-24(28(37)16-22)25-18-30(44-32(25)33(38)39-19-40-44)20-10-12-42(13-11-20)14-15-45/h4-9,16-20,45H,1-3,10-15H2,(H,41,47)(H2,38,39,40)
InChIKeyGPNOEUDRIWKLGC-UHFFFAOYSA-N
XLogP4.35
TPSA147.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.69
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (CID 130447640) is N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is Nc1ncnn2c(C3CCN(CCO)CC3)cc(-c3ccc(NC(=O)c4cc5c(n(-c6ccc(F)cc6)c4=O)CCCC5=O)cc3F)c12.
What is the InChIKey of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?
The InChIKey is GPNOEUDRIWKLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N7O4/c36-21-4-7-23(8-5-21)43-29-2-1-3-31(46)26(29)17-27(35(43)48)34(47)41-22-6-9-24(28(37)16-22)25-18-30(44-32(25)33(38)39-19-40-44)20-10-12-42(13-11-20)14-15-45/h4-9,16-20,45H,1-3,10-15H2,(H,41,47)(H2,38,39,40).
What are the key properties of N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?
N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 653.69 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-fluorophenyl]-1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 130447640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).