1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

C18H18ClF3N6S — CID 155796692

IUPAC1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4cc(C(F)(F)F)ccc4Cl)nc3[nH]2)CC1
InChIInChI=1S/C18H18ClF3N6S/c1-17(23)4-6-28(7-5-17)16-26-14-15(27-16)25-13(9-24-14)29-12-8-10(18(20,21)22)2-3-11(12)19/h2-3,8-9H,4-7,23H2,1H3,(H,24,25,26,27)
InChIKeyLZNFRDBZQNPVRJ-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.49
Rot. Bonds3

About 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine

1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (PubChem CID 155796692) has the molecular formula C18H18ClF3N6S and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
PubChem CID155796692
Molecular FormulaC18H18ClF3N6S
Molecular Weight442.90 g/mol
Exact Mass442.10
IUPAC Name1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4cc(C(F)(F)F)ccc4Cl)nc3[nH]2)CC1
InChIInChI=1S/C18H18ClF3N6S/c1-17(23)4-6-28(7-5-17)16-26-14-15(27-16)25-13(9-24-14)29-12-8-10(18(20,21)22)2-3-11(12)19/h2-3,8-9H,4-7,23H2,1H3,(H,24,25,26,27)
InChIKeyLZNFRDBZQNPVRJ-UHFFFAOYSA-N
XLogP4.49
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796689
4-methyl-1-[5-[2-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 155796503
1-[5-(2,4-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796521
1-[5-(2,3-difluorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796607
4-[[2-(4-amino-4-methylpiperidin-1-yl)-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3-(trifluoromethyl)benzonitrile
CID 155796697
4-methyl-1-[5-[2-(pentafluoro-lambda6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 165153652
4-methyl-1-[5-[3-(pentafluoro-lambda6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 165153672
6-(4-Amino-4-methylpiperidin-1-yl)-3-(2-chloro-5-methylphenyl)sulfanylpyrazin-2-amine
CID 124167232
1-[5-(4-chloro-2-methylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796496
4-methyl-1-[5-(3-phenylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
CID 155796507
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 155796510
1-[5-(2,3-dimethylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796514

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine (CID 155796692) is 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4cc(C(F)(F)F)ccc4Cl)nc3[nH]2)CC1.
What is the InChIKey of 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
The InChIKey is LZNFRDBZQNPVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6S/c1-17(23)4-6-28(7-5-17)16-26-14-15(27-16)25-13(9-24-14)29-12-8-10(18(20,21)22)2-3-11(12)19/h2-3,8-9H,4-7,23H2,1H3,(H,24,25,26,27).
What are the key properties of 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine?
1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine has a molecular weight of 442.90 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 155796692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).