5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide

C22H21ClN6O4 — CID 155635202

IUPAC5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3c[nH]c(=O)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(CO)c12
InChIInChI=1S/C22H21ClN6O4/c23-15-3-1-12(2-4-15)18(31)5-6-25-21(32)16-7-13(9-26-22(16)33)17-8-14(10-30)19-20(24)27-11-28-29(17)19/h1-4,7-9,11,18,30-31H,5-6,10H2,(H,25,32)(H,26,33)(H2,24,27,28)/t18-/m0/s1
InChIKeySULBKFPUTUXARE-SFHVURJKSA-N
MW468.90 g/mol
LogP1.67
Rot. Bonds7

About 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide

5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 155635202) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID155635202
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3c[nH]c(=O)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(CO)c12
InChIInChI=1S/C22H21ClN6O4/c23-15-3-1-12(2-4-15)18(31)5-6-25-21(32)16-7-13(9-26-22(16)33)17-8-14(10-30)19-20(24)27-11-28-29(17)19/h1-4,7-9,11,18,30-31H,5-6,10H2,(H,25,32)(H,26,33)(H2,24,27,28)/t18-/m0/s1
InChIKeySULBKFPUTUXARE-SFHVURJKSA-N
XLogP1.67
TPSA158.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

5-[4-amino-5-[(2-hydroxyethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxypyridine-3-carboxamide
CID 139349036
2-amino-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-chlorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
CID 139349204
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 139348830
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-ethylbenzamide
CID 164740549
4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]butylcarbamic acid
CID 71225228
2-tert-butyl-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 165374235
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide
CID 155074311
2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-methylpyrimidine-4-carboxamide
CID 150485823
N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methoxy-5-[2-(propanoylamino)imidazo[1,2-b]pyridazin-6-yl]pyridine-3-carboxamide
CID 155074145
2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665726
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2,4-dimethylbenzamide
CID 155074261

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide (CID 155635202) is 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide is Nc1ncnn2c(-c3c[nH]c(=O)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(CO)c12.
What is the InChIKey of 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SULBKFPUTUXARE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c23-15-3-1-12(2-4-15)18(31)5-6-25-21(32)16-7-13(9-26-22(16)33)17-8-14(10-30)19-20(24)27-11-28-29(17)19/h1-4,7-9,11,18,30-31H,5-6,10H2,(H,25,32)(H,26,33)(H2,24,27,28)/t18-/m0/s1.
What are the key properties of 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide?
5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 1.67, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155635202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).