1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

C23H17ClF2N4 — CID 123455575

IUPAC1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESC#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H17ClF2N4/c1-3-16-4-5-17(18-6-7-20(24)19-12-28-30(2)23(18)19)22(29-16)21(27)10-13-8-14(25)11-15(26)9-13/h1,4-9,11-12,21H,10,27H2,2H3
InChIKeyJCBVBSOTRWGNRJ-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.79
Rot. Bonds4

About 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 123455575) has the molecular formula C23H17ClF2N4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID123455575
Molecular FormulaC23H17ClF2N4
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESC#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H17ClF2N4/c1-3-16-4-5-17(18-6-7-20(24)19-12-28-30(2)23(18)19)22(29-16)21(27)10-13-8-14(25)11-15(26)9-13/h1,4-9,11-12,21H,10,27H2,2H3
InChIKeyJCBVBSOTRWGNRJ-UHFFFAOYSA-N
XLogP4.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine 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-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
US20230339900, Example 105
CID 162761066
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)ethanamine
CID 16190444
N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine
CID 16191367
6-[4-Chloro-3-(1,1-difluoroethyl)phenyl]-1-[(5-chloropyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389144
Indole, 1-(bis(2-(dimethylamino)ethyl)amino)-3-(p-chlorophenyl)-5-fluoro-, dihydrochloride
CID 42531
Indole, 1-(bis(2-(diethylamino)ethyl)amino)-3-(p-chlorophenyl)-5-fluoro-, dihydrochloride
CID 42533
4-chloro-1-methyl-3-{[4-(4-pyridinyl)-1-piperidinyl]methyl}-1H-indazole
CID 56908884
N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 118735244
7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine
CID 171343102
7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine
CID 171345352
7-chloro-N-[2-[4-(4-ethynyl-2-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine
CID 171347396

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (CID 123455575) is 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.
What is the InChIKey of 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is JCBVBSOTRWGNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4/c1-3-16-4-5-17(18-6-7-20(24)19-12-28-30(2)23(18)19)22(29-16)21(27)10-13-8-14(25)11-15(26)9-13/h1,4-9,11-12,21H,10,27H2,2H3.
What are the key properties of 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 422.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 123455575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).