4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine

C18H17ClF3N7S — CID 146554033

IUPAC4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
SMILESNc1nccc(Sc2ccc3nc(N4CCC(N)(C(F)(F)F)CC4)cnc3n2)c1Cl
InChIInChI=1S/C18H17ClF3N7S/c19-14-11(3-6-25-15(14)23)30-13-2-1-10-16(28-13)26-9-12(27-10)29-7-4-17(24,5-8-29)18(20,21)22/h1-3,6,9H,4-5,7-8,24H2,(H2,23,25)
InChIKeyKIBCUZKHHHLHOO-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.67
Rot. Bonds3

About 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine

4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine (PubChem CID 146554033) has the molecular formula C18H17ClF3N7S and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
PubChem CID146554033
Molecular FormulaC18H17ClF3N7S
Molecular Weight455.90 g/mol
Exact Mass455.09
IUPAC Name4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine
SMILESNc1nccc(Sc2ccc3nc(N4CCC(N)(C(F)(F)F)CC4)cnc3n2)c1Cl
InChIInChI=1S/C18H17ClF3N7S/c19-14-11(3-6-25-15(14)23)30-13-2-1-10-16(28-13)26-9-12(27-10)29-7-4-17(24,5-8-29)18(20,21)22/h1-3,6,9H,4-5,7-8,24H2,(H2,23,25)
InChIKeyKIBCUZKHHHLHOO-UHFFFAOYSA-N
XLogP3.67
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The IUPAC name of 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine (CID 146554033) is 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine.
What is the SMILES notation for 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The canonical SMILES for 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine is Nc1nccc(Sc2ccc3nc(N4CCC(N)(C(F)(F)F)CC4)cnc3n2)c1Cl.
What is the InChIKey of 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
The InChIKey is KIBCUZKHHHLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N7S/c19-14-11(3-6-25-15(14)23)30-13-2-1-10-16(28-13)26-9-12(27-10)29-7-4-17(24,5-8-29)18(20,21)22/h1-3,6,9H,4-5,7-8,24H2,(H2,23,25).
What are the key properties of 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine?
4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine has a molecular weight of 455.90 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloropyridin-2-amine is sourced from PubChem (CID 146554033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).