4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

C43H43ClF9N17O2S3 — CID 161168890

IUPAC4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESNC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1.NCC1(O)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.Nc1nc(Cl)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C17H18F3N7OS.C16H19F3N6OS.C10H6ClF3N4S/c18-17(19,20)12-10(2-1-5-23-12)29-14-13(21)26-11(8-24-14)27-6-3-16(4-7-27)9-25-15(22)28-16;17-16(18,19)12-10(2-1-5-22-12)27-14-13(21)24-11(8-23-14)25-6-3-15(26,9-20)4-7-25;11-6-4-17-9(8(15)18-6)19-5-2-1-3-16-7(5)10(12,13)14/h1-2,5,8H,3-4,6-7,9H2,(H2,21,26)(H2,22,25);1-2,5,8,26H,3-4,6-7,9,20H2,(H2,21,24);1-4H,(H2,15,18)
InChIKeyUQXMRAYZBCALOS-UHFFFAOYSA-N
MW1132.57 g/mol
LogP7.50
Rot. Bonds9

About 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine

4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 161168890) has the molecular formula C43H43ClF9N17O2S3 and a molecular weight of 1132.57 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
PubChem CID161168890
Molecular FormulaC43H43ClF9N17O2S3
Molecular Weight1132.57 g/mol
Exact Mass1131.25
IUPAC Name4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESNC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1.NCC1(O)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.Nc1nc(Cl)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C17H18F3N7OS.C16H19F3N6OS.C10H6ClF3N4S/c18-17(19,20)12-10(2-1-5-23-12)29-14-13(21)26-11(8-24-14)27-6-3-16(4-7-27)9-25-15(22)28-16;17-16(18,19)12-10(2-1-5-22-12)27-14-13(21)24-11(8-23-14)25-6-3-15(26,9-20)4-7-25;11-6-4-17-9(8(15)18-6)19-5-2-1-3-16-7(5)10(12,13)14/h1-2,5,8H,3-4,6-7,9H2,(H2,21,26)(H2,22,25);1-2,5,8,26H,3-4,6-7,9,20H2,(H2,21,24);1-4H,(H2,15,18)
InChIKeyUQXMRAYZBCALOS-UHFFFAOYSA-N
XLogP7.50
TPSA294.41 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001132.57
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The IUPAC name of 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (CID 161168890) is 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The canonical SMILES for 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is NC1=NCC2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)O1.NCC1(O)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.Nc1nc(Cl)cnc1Sc1cccnc1C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The InChIKey is UQXMRAYZBCALOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7OS.C16H19F3N6OS.C10H6ClF3N4S/c18-17(19,20)12-10(2-1-5-23-12)29-14-13(21)26-11(8-24-14)27-6-3-16(4-7-27)9-25-15(22)28-16;17-16(18,19)12-10(2-1-5-22-12)27-14-13(21)24-11(8-23-14)25-6-3-15(26,9-20)4-7-25;11-6-4-17-9(8(15)18-6)19-5-2-1-3-16-7(5)10(12,13)14/h1-2,5,8H,3-4,6-7,9H2,(H2,21,26)(H2,22,25);1-2,5,8,26H,3-4,6-7,9,20H2,(H2,21,24);1-4H,(H2,15,18).
What are the key properties of 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 1132.57 g/mol, XLogP of 7.50, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]piperidin-4-ol;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-amine;6-chloro-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 161168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).