(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

C19H19F2N5O3 — CID 71187430

IUPAC(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ncnn2c([C@@H]3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24)/t10-/m1/s1
InChIKeyNVWHFGYNKMHFFH-SNVBAGLBSA-N
MW403.39 g/mol
LogP2.61
Rot. Bonds3

About (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 71187430) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID71187430
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ncnn2c([C@@H]3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24)/t10-/m1/s1
InChIKeyNVWHFGYNKMHFFH-SNVBAGLBSA-N
XLogP2.61
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

US10214537, Example 625
CID 130363056
[4-[6-(4-Fluorophenyl) imidazo[1,2-3]pyridazin-3-yl]phenyl] methanol
CID 135316116
4-[4-Amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
CID 71187424
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696989
N-[(4-methylphenyl)methyl]-1-[6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697047
US10214537, Example 814
CID 130363035
US10214537, Example 817
CID 130363404
[3-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711858
[4-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711860
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
[4-[4-Amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanol
CID 155527495
[4-[6-[(4-Fluorophenyl) methylamino] imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 58857808

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (CID 71187430) is (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is Nc1ncnn2c([C@@H]3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is NVWHFGYNKMHFFH-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24)/t10-/m1/s1.
What are the key properties of (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71187430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).