N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide

C22H21F2N3O2 — CID 123319482

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCCc1ccccc1O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-14(16-8-9-18(23)19(24)13-16)27-22(29)17-6-4-11-25-21(17)26-12-10-15-5-2-3-7-20(15)28/h2-9,11,13-14,28H,10,12H2,1H3,(H,25,26)(H,27,29)/t14-/m0/s1
InChIKeyRHBNZWHEPYRTSQ-AWEZNQCLSA-N
MW397.43 g/mol
LogP4.21
Rot. Bonds7

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide (PubChem CID 123319482) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide
PubChem CID123319482
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCCc1ccccc1O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N3O2/c1-14(16-8-9-18(23)19(24)13-16)27-22(29)17-6-4-11-25-21(17)26-12-10-15-5-2-3-7-20(15)28/h2-9,11,13-14,28H,10,12H2,1H3,(H,25,26)(H,27,29)/t14-/m0/s1
InChIKeyRHBNZWHEPYRTSQ-AWEZNQCLSA-N
XLogP4.21
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide (CID 123319482) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1NCCc1ccccc1O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide?
The InChIKey is RHBNZWHEPYRTSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-14(16-8-9-18(23)19(24)13-16)27-22(29)17-6-4-11-25-21(17)26-12-10-15-5-2-3-7-20(15)28/h2-9,11,13-14,28H,10,12H2,1H3,(H,25,26)(H,27,29)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2-hydroxyphenyl)ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 123319482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).