5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine

C18H22F3N5S — CID 118248950

IUPAC5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine
SMILESCC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)c2)CC1
InChIInChI=1S/C18H22F3N5S/c1-17(11-22)4-7-26(8-5-17)12-9-13(23)16(25-10-12)27-14-3-2-6-24-15(14)18(19,20)21/h2-3,6,9-10H,4-5,7-8,11,22-23H2,1H3
InChIKeyMRSPJNFNNJACCC-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.79
Rot. Bonds4

About 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine

5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine (PubChem CID 118248950) has the molecular formula C18H22F3N5S and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine
PubChem CID118248950
Molecular FormulaC18H22F3N5S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine
SMILESCC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)c2)CC1
InChIInChI=1S/C18H22F3N5S/c1-17(11-22)4-7-26(8-5-17)12-9-13(23)16(25-10-12)27-14-3-2-6-24-15(14)18(19,20)21/h2-3,6,9-10H,4-5,7-8,11,22-23H2,1H3
InChIKeyMRSPJNFNNJACCC-UHFFFAOYSA-N
XLogP3.79
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine?
The IUPAC name of 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine (CID 118248950) is 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine.
What is the SMILES notation for 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine?
The canonical SMILES for 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine is CC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)c2)CC1.
What is the InChIKey of 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine?
The InChIKey is MRSPJNFNNJACCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5S/c1-17(11-22)4-7-26(8-5-17)12-9-13(23)16(25-10-12)27-14-3-2-6-24-15(14)18(19,20)21/h2-3,6,9-10H,4-5,7-8,11,22-23H2,1H3.
What are the key properties of 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine?
5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine has a molecular weight of 397.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyridin-3-amine is sourced from PubChem (CID 118248950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).