2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

C23H21N5O3 — CID 139560279

IUPAC2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C23H21N5O3/c1-14(24)15-7-4-8-17(12-15)22-26-21(19-10-5-11-28(19)27-22)23(31)25-18-9-3-2-6-16(18)13-20(29)30/h2-12,14H,13,24H2,1H3,(H,25,31)(H,29,30)/t14-/m1/s1
InChIKeySLWIDQPRWZSDGK-CQSZACIVSA-N
MW415.45 g/mol
LogP3.30
Rot. Bonds6

About 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139560279) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139560279
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C23H21N5O3/c1-14(24)15-7-4-8-17(12-15)22-26-21(19-10-5-11-28(19)27-22)23(31)25-18-9-3-2-6-16(18)13-20(29)30/h2-12,14H,13,24H2,1H3,(H,25,31)(H,29,30)/t14-/m1/s1
InChIKeySLWIDQPRWZSDGK-CQSZACIVSA-N
XLogP3.30
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (CID 139560279) is 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is C[C@@H](N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1.
What is the InChIKey of 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is SLWIDQPRWZSDGK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14(24)15-7-4-8-17(12-15)22-26-21(19-10-5-11-28(19)27-22)23(31)25-18-9-3-2-6-16(18)13-20(29)30/h2-12,14H,13,24H2,1H3,(H,25,31)(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139560279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).