N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide

C34H40F2N8O4 — CID 123308051

IUPACN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCC1CC(CN2CCC(N)CC2)=C2C(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)=NC=NN21
InChIInChI=1S/C34H40F2N8O4/c1-2-30(45)38-14-4-3-5-27-18-23(20-43-15-12-25(37)13-16-43)32-33(39-21-40-44(27)32)48-29-11-10-26(19-28(29)36)41-34(47)42-31(46)17-22-6-8-24(35)9-7-22/h2,6-11,19,21,25,27H,1,3-5,12-18,20,37H2,(H,38,45)(H2,41,42,46,47)
InChIKeyWKBVLEIPVSVPSR-UHFFFAOYSA-N
MW662.74 g/mol
LogP3.81
Rot. Bonds12

About N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide

N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide (PubChem CID 123308051) has the molecular formula C34H40F2N8O4 and a molecular weight of 662.74 g/mol. Its IUPAC name is N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide
PubChem CID123308051
Molecular FormulaC34H40F2N8O4
Molecular Weight662.74 g/mol
Exact Mass662.31
IUPAC NameN-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCC1CC(CN2CCC(N)CC2)=C2C(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)=NC=NN21
InChIInChI=1S/C34H40F2N8O4/c1-2-30(45)38-14-4-3-5-27-18-23(20-43-15-12-25(37)13-16-43)32-33(39-21-40-44(27)32)48-29-11-10-26(19-28(29)36)41-34(47)42-31(46)17-22-6-8-24(35)9-7-22/h2,6-11,19,21,25,27H,1,3-5,12-18,20,37H2,(H,38,45)(H2,41,42,46,47)
InChIKeyWKBVLEIPVSVPSR-UHFFFAOYSA-N
XLogP3.81
TPSA153.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.74
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide with MolForge

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Related Compounds

(S)-2-{3-[4-(4-Fluoro-phenoxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 11203189
(S)-2-{3-[4-(3,5-Difluoro-benzyloxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390506
(S)-2-{3-[4-(3-Fluoro-phenoxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390529
(R)-2-{3-[4-(3,5-Difluoro-benzyloxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390434
(R)-2-{3-[4-(3-Fluoro-phenoxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390552
(R)-2-{3-[4-(4-Fluoro-phenoxy)-phenyl]-ureido}-N-(3-morpholin-4-yl-propyl)-3-phenyl-propionamide
CID 44390591
N-[[4-[[5-[(4-aminopiperidin-1-yl)methyl]-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 24752846
N-[[4-(7aH-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58710205
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]cyclohexanecarboxamide
CID 70891915
N-[2-[4-[[5-[(4-aminopiperidin-1-yl)methyl]-7-(2-hydroxyethyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluoroanilino]ethyl]-2-(4-fluorophenyl)acetamide
CID 123548000
N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 137256123
[(E)-1-[(6E)-6-ethylidene-5-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1,2,4-triazin-1-yl]prop-1-en-2-yl] N-ethylcarbamate
CID 143163732

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide?
The IUPAC name of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide (CID 123308051) is N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide.
What is the SMILES notation for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide?
The canonical SMILES for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide is C=CC(=O)NCCCCC1CC(CN2CCC(N)CC2)=C2C(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)=NC=NN21.
What is the InChIKey of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide?
The InChIKey is WKBVLEIPVSVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N8O4/c1-2-30(45)38-14-4-3-5-27-18-23(20-43-15-12-25(37)13-16-43)32-33(39-21-40-44(27)32)48-29-11-10-26(19-28(29)36)41-34(47)42-31(46)17-22-6-8-24(35)9-7-22/h2,6-11,19,21,25,27H,1,3-5,12-18,20,37H2,(H,38,45)(H2,41,42,46,47).
What are the key properties of N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide?
N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide has a molecular weight of 662.74 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-aminopiperidin-1-yl)methyl]-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]prop-2-enamide is sourced from PubChem (CID 123308051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).