2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C21H17F2N3O3 — CID 121363545

IUPAC2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESNc1cc2c(cn1)OCc1cc(C(=O)N[C@H](CO)c3c(F)cccc3F)ccc1-2
InChIInChI=1S/C21H17F2N3O3/c22-15-2-1-3-16(23)20(15)17(9-27)26-21(28)11-4-5-13-12(6-11)10-29-18-8-25-19(24)7-14(13)18/h1-8,17,27H,9-10H2,(H2,24,25)(H,26,28)/t17-/m1/s1
InChIKeyLROXMHOLEFGVDU-QGZVFWFLSA-N
MW397.38 g/mol
LogP2.96
Rot. Bonds4

About 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363545) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363545
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESNc1cc2c(cn1)OCc1cc(C(=O)N[C@H](CO)c3c(F)cccc3F)ccc1-2
InChIInChI=1S/C21H17F2N3O3/c22-15-2-1-3-16(23)20(15)17(9-27)26-21(28)11-4-5-13-12(6-11)10-29-18-8-25-19(24)7-14(13)18/h1-8,17,27H,9-10H2,(H2,24,25)(H,26,28)/t17-/m1/s1
InChIKeyLROXMHOLEFGVDU-QGZVFWFLSA-N
XLogP2.96
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide 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

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
US9914740, VIII-8
CID 121363547
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
US9914740, VIII-23
CID 121363616
US9914740, VIII-6
CID 121363758
US9914740, VIII-16
CID 121363827
US9914740, VII-9
CID 129159112
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
CID 16223251

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363545) is 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is Nc1cc2c(cn1)OCc1cc(C(=O)N[C@H](CO)c3c(F)cccc3F)ccc1-2.
What is the InChIKey of 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is LROXMHOLEFGVDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-15-2-1-3-16(23)20(15)17(9-27)26-21(28)11-4-5-13-12(6-11)10-29-18-8-25-19(24)7-14(13)18/h1-8,17,27H,9-10H2,(H2,24,25)(H,26,28)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).