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

C30H37F2N7O3 — CID 123548000

IUPACN-[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
SMILESNC1CCN(CC2=C3C(Oc4ccc(NCCNC(=O)Cc5ccc(F)cc5)cc4F)=NC=NN3C(CCO)C2)CC1
InChIInChI=1S/C30H37F2N7O3/c31-22-3-1-20(2-4-22)15-28(41)35-11-10-34-24-5-6-27(26(32)17-24)42-30-29-21(18-38-12-7-23(33)8-13-38)16-25(9-14-40)39(29)37-19-36-30/h1-6,17,19,23,25,34,40H,7-16,18,33H2,(H,35,41)
InChIKeyALDFLQBCLYHURF-UHFFFAOYSA-N
MW581.67 g/mol
LogP2.60
Rot. Bonds11

About 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

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 (PubChem CID 123548000) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123548000
Molecular FormulaC30H37F2N7O3
Molecular Weight581.67 g/mol
Exact Mass581.29
IUPAC NameN-[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
SMILESNC1CCN(CC2=C3C(Oc4ccc(NCCNC(=O)Cc5ccc(F)cc5)cc4F)=NC=NN3C(CCO)C2)CC1
InChIInChI=1S/C30H37F2N7O3/c31-22-3-1-20(2-4-22)15-28(41)35-11-10-34-24-5-6-27(26(32)17-24)42-30-29-21(18-38-12-7-23(33)8-13-38)16-25(9-14-40)39(29)37-19-36-30/h1-6,17,19,23,25,34,40H,7-16,18,33H2,(H,35,41)
InChIKeyALDFLQBCLYHURF-UHFFFAOYSA-N
XLogP2.60
TPSA127.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]cyclohexanecarboxamide
CID 70891915
2-(3-fluorophenyl)-N-[3-(2-methyl-3,4-dihydropyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 71063567
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
N'-[3-fluoro-4-[[5-methyl-7-[(2-morpholin-4-ylethylamino)methyl]-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]phenyl]-N-(4-fluorophenyl)propanediamide
CID 143163648
[5-cyclohexa-1,5-dien-1-yl-1-[(1-hydroxycyclohexyl)methyl]-4,5-dihydroimidazol-4-yl]-[(2R)-2-[2-(2-fluoro-4-methoxyanilino)ethyl]piperazin-1-yl]methanone
CID 145513262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CCN(CC2=C3C(Oc4ccc(NCCNC(=O)Cc5ccc(F)cc5)cc4F)=NC=NN3C(CCO)C2)CC1.
What is the InChIKey of 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?
The InChIKey is ALDFLQBCLYHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c31-22-3-1-20(2-4-22)15-28(41)35-11-10-34-24-5-6-27(26(32)17-24)42-30-29-21(18-38-12-7-23(33)8-13-38)16-25(9-14-40)39(29)37-19-36-30/h1-6,17,19,23,25,34,40H,7-16,18,33H2,(H,35,41).
What are the key properties of 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?
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 has a molecular weight of 581.67 g/mol, XLogP of 2.60, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123548000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).