(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

C28H30N6O5 — CID 143077729

IUPAC(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](NC(=O)OCc5ccccc5)C(C(=O)O)C4)c23)c1
InChIInChI=1S/C28H30N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,18,23-24H,11-12,15-17H2,1H3,(H,32,37)(H,35,36)(H,29,30,31)/t23?,24-/m1/s1
InChIKeyASYMSGONSUFXPU-XMMISQBUSA-N
MW530.59 g/mol
LogP3.68
Rot. Bonds9

About (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 143077729) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID143077729
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](NC(=O)OCc5ccccc5)C(C(=O)O)C4)c23)c1
InChIInChI=1S/C28H30N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,18,23-24H,11-12,15-17H2,1H3,(H,32,37)(H,35,36)(H,29,30,31)/t23?,24-/m1/s1
InChIKeyASYMSGONSUFXPU-XMMISQBUSA-N
XLogP3.68
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
CID 75235551
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 70824011
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58745472
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
CID 143303213
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 143077729) is (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](NC(=O)OCc5ccccc5)C(C(=O)O)C4)c23)c1.
What is the InChIKey of (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is ASYMSGONSUFXPU-XMMISQBUSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,18,23-24H,11-12,15-17H2,1H3,(H,32,37)(H,35,36)(H,29,30,31)/t23?,24-/m1/s1.
What are the key properties of (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 143077729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).