2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid

C20H21FN4O4 — CID 139559801

IUPAC2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C20H21FN4O4/c1-11(22-19(28)29-20(2,3)4)12-7-5-8-13(15(12)21)17-23-16(18(26)27)14-9-6-10-25(14)24-17/h5-11H,1-4H3,(H,22,28)(H,26,27)
InChIKeyPQKGDZJLUGWBDW-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.82
Rot. Bonds4

About 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid

2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid (PubChem CID 139559801) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
PubChem CID139559801
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C20H21FN4O4/c1-11(22-19(28)29-20(2,3)4)12-7-5-8-13(15(12)21)17-23-16(18(26)27)14-9-6-10-25(14)24-17/h5-11H,1-4H3,(H,22,28)(H,26,27)
InChIKeyPQKGDZJLUGWBDW-UHFFFAOYSA-N
XLogP3.82
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2-[[2-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]butanoic acid
CID 156562715
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate
CID 146237062
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
tert-butyl N-[(1R)-1-[4-(1-benzothiophen-7-yl)-6-fluoro-3-pyridinyl]ethyl]carbamate
CID 141287256
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 134858884
tert-butyl N-[(1R)-1-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate
CID 147790504
ethane;2-[5-[[2-(2-fluoro-3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetic acid;methanamine
CID 153350448
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
CID 139561784

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid?
The IUPAC name of 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid (CID 139559801) is 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F.
What is the InChIKey of 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid?
The InChIKey is PQKGDZJLUGWBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-11(22-19(28)29-20(2,3)4)12-7-5-8-13(15(12)21)17-23-16(18(26)27)14-9-6-10-25(14)24-17/h5-11H,1-4H3,(H,22,28)(H,26,27).
What are the key properties of 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid?
2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid is sourced from PubChem (CID 139559801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).