8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H22F5N7O — CID 129232711

IUPAC8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIInChI=1S/C21H22F5N7O/c1-11-6-17(28-10-27-11)32-7-12-2-3-13(8-32)18(12)29-20-30-19-14(34-9-16(22)23)4-5-15(21(24,25)26)33(19)31-20/h4-6,10,12-13,16,18H,2-3,7-9H2,1H3,(H,29,31)/t12-,13+,18?
InChIKeySBIKCUDPZRLNAC-NCNPBXTDSA-N
MW483.45 g/mol
LogP3.82
Rot. Bonds6

About 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 129232711) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID129232711
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIInChI=1S/C21H22F5N7O/c1-11-6-17(28-10-27-11)32-7-12-2-3-13(8-32)18(12)29-20-30-19-14(34-9-16(22)23)4-5-15(21(24,25)26)33(19)31-20/h4-6,10,12-13,16,18H,2-3,7-9H2,1H3,(H,29,31)/t12-,13+,18?
InChIKeySBIKCUDPZRLNAC-NCNPBXTDSA-N
XLogP3.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 129232711) is 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1.
What is the InChIKey of 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is SBIKCUDPZRLNAC-NCNPBXTDSA-N. The full InChI is InChI=1S/C21H22F5N7O/c1-11-6-17(28-10-27-11)32-7-12-2-3-13(8-32)18(12)29-20-30-19-14(34-9-16(22)23)4-5-15(21(24,25)26)33(19)31-20/h4-6,10,12-13,16,18H,2-3,7-9H2,1H3,(H,29,31)/t12-,13+,18?.
What are the key properties of 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 483.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 129232711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).