4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C24H27F2N7O — CID 146306646

IUPAC4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C24H27F2N7O/c1-34-21-12-17(7-8-27-21)31-13-15-3-4-16(14-31)22(15)28-23-29-24-32(9-2-10-33(24)30-23)18-5-6-19(25)20(26)11-18/h5-8,11-12,15-16,22H,2-4,9-10,13-14H2,1H3,(H,28,30)/t15-,16+,22?
InChIKeyPDOHVGKIOMMAAD-XVQYUUQNSA-N
MW467.52 g/mol
LogP3.83
Rot. Bonds5

About 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 146306646) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID146306646
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C24H27F2N7O/c1-34-21-12-17(7-8-27-21)31-13-15-3-4-16(14-31)22(15)28-23-29-24-32(9-2-10-33(24)30-23)18-5-6-19(25)20(26)11-18/h5-8,11-12,15-16,22H,2-4,9-10,13-14H2,1H3,(H,28,30)/t15-,16+,22?
InChIKeyPDOHVGKIOMMAAD-XVQYUUQNSA-N
XLogP3.83
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 146306646) is 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is PDOHVGKIOMMAAD-XVQYUUQNSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-34-21-12-17(7-8-27-21)31-13-15-3-4-16(14-31)22(15)28-23-29-24-32(9-2-10-33(24)30-23)18-5-6-19(25)20(26)11-18/h5-8,11-12,15-16,22H,2-4,9-10,13-14H2,1H3,(H,28,30)/t15-,16+,22?.
What are the key properties of 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 467.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 146306646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).