4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H23F3N8O2S — CID 162661250

IUPAC4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12
InChIInChI=1S/C25H23F3N8O2S/c1-39(37,38)20-7-4-8-36-22(34-35-23(20)36)14-9-15(11-29-10-14)32-24-31-13-18(25(26,27)28)21(33-24)17-12-30-19-6-3-2-5-16(17)19/h2-8,12-15,29-30H,9-11H2,1H3,(H,31,32,33)/t14-,15+/m1/s1
InChIKeyWAKCLPBZTLOHAP-CABCVRRESA-N
MW556.57 g/mol
LogP3.65
Rot. Bonds5

About 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162661250) has the molecular formula C25H23F3N8O2S and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162661250
Molecular FormulaC25H23F3N8O2S
Molecular Weight556.57 g/mol
Exact Mass556.16
IUPAC Name4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12
InChIInChI=1S/C25H23F3N8O2S/c1-39(37,38)20-7-4-8-36-22(34-35-23(20)36)14-9-15(11-29-10-14)32-24-31-13-18(25(26,27)28)21(33-24)17-12-30-19-6-3-2-5-16(17)19/h2-8,12-15,29-30H,9-11H2,1H3,(H,31,32,33)/t14-,15+/m1/s1
InChIKeyWAKCLPBZTLOHAP-CABCVRRESA-N
XLogP3.65
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162661250) is 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12.
What is the InChIKey of 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WAKCLPBZTLOHAP-CABCVRRESA-N. The full InChI is InChI=1S/C25H23F3N8O2S/c1-39(37,38)20-7-4-8-36-22(34-35-23(20)36)14-9-15(11-29-10-14)32-24-31-13-18(25(26,27)28)21(33-24)17-12-30-19-6-3-2-5-16(17)19/h2-8,12-15,29-30H,9-11H2,1H3,(H,31,32,33)/t14-,15+/m1/s1.
What are the key properties of 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 556.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-N-[(3S,5R)-5-(8-methylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162661250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).