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

C23H21N5O3 — CID 139561901

IUPAC2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid
SMILESCc1cccc(CC(=O)O)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12
InChIInChI=1S/C23H21N5O3/c1-14-5-2-7-16(12-19(29)30)20(14)26-23(31)21-18-9-4-10-28(18)27-22(25-21)17-8-3-6-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,26,31)(H,29,30)
InChIKeyMEVMVOZPXFCVTI-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.04
Rot. Bonds6

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

2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid (PubChem CID 139561901) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid
PubChem CID139561901
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid
SMILESCc1cccc(CC(=O)O)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12
InChIInChI=1S/C23H21N5O3/c1-14-5-2-7-16(12-19(29)30)20(14)26-23(31)21-18-9-4-10-28(18)27-22(25-21)17-8-3-6-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,26,31)(H,29,30)
InChIKeyMEVMVOZPXFCVTI-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid (CID 139561901) is 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid is Cc1cccc(CC(=O)O)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid?
The InChIKey is MEVMVOZPXFCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-5-2-7-16(12-19(29)30)20(14)26-23(31)21-18-9-4-10-28(18)27-22(25-21)17-8-3-6-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 3.04, 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-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid is sourced from PubChem (CID 139561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).