5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine

C24H20ClF3N8 — CID 137431278

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H20ClF3N8/c1-35-8-5-18(34-35)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)33-23(22(29)32-21)31-7-10-36-9-4-16(13-36)24(26,27)28/h2-6,8-9,11-13H,7,10H2,1H3,(H2,29,32)(H,31,33)
InChIKeyLCEPFMDHFZZWDF-UHFFFAOYSA-N
MW512.93 g/mol
LogP5.26
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine (PubChem CID 137431278) has the molecular formula C24H20ClF3N8 and a molecular weight of 512.93 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
PubChem CID137431278
Molecular FormulaC24H20ClF3N8
Molecular Weight512.93 g/mol
Exact Mass512.15
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H20ClF3N8/c1-35-8-5-18(34-35)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)33-23(22(29)32-21)31-7-10-36-9-4-16(13-36)24(26,27)28/h2-6,8-9,11-13H,7,10H2,1H3,(H2,29,32)(H,31,33)
InChIKeyLCEPFMDHFZZWDF-UHFFFAOYSA-N
XLogP5.26
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[Difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045833
12-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11315381
12-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11372809
(R)-2-(5-methyl-1-(6-methyl-4-(trifluoromethyl)pyridin-2-yl)-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11554762
7-Chloro-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53326461
8-(1-methyl-1H-pyrazol-4-yl)-N-(2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386976
Tert-butyl 6-(2-chloro-4-pyrazin-2-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335737
N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 127043295
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270
US10155769, Example 60
CID 134450155
US10155769, Example 72
CID 134450162
US10155769, Example 73
CID 134450163

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine (CID 137431278) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine is Cn1ccc(-c2nc(N)c(NCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
The InChIKey is LCEPFMDHFZZWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N8/c1-35-8-5-18(34-35)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)33-23(22(29)32-21)31-7-10-36-9-4-16(13-36)24(26,27)28/h2-6,8-9,11-13H,7,10H2,1H3,(H2,29,32)(H,31,33).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine has a molecular weight of 512.93 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine is sourced from PubChem (CID 137431278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).