N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine

C22H23F3N8 — CID 166878679

IUPACN-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
SMILESCc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C22H23F3N8/c1-12-8-17(27-11-26-12)31-9-13-2-3-14(10-31)20(13)28-21-29-22-32(6-7-33(22)30-21)16-5-4-15(23)18(24)19(16)25/h4-5,8,11,13-14,20H,2-3,6-7,9-10H2,1H3,(H,28,30)/t13-,14?,20?/m0/s1
InChIKeyXOLVVJOCZKOIAY-LTQQYIGLSA-N
MW456.48 g/mol
LogP3.27
Rot. Bonds4

About N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine

N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine (PubChem CID 166878679) has the molecular formula C22H23F3N8 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine.

Molecular Properties

Compound NameN-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
PubChem CID166878679
Molecular FormulaC22H23F3N8
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC NameN-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
SMILESCc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1
InChIInChI=1S/C22H23F3N8/c1-12-8-17(27-11-26-12)31-9-13-2-3-14(10-31)20(13)28-21-29-22-32(6-7-33(22)30-21)16-5-4-15(23)18(24)19(16)25/h4-5,8,11,13-14,20H,2-3,6-7,9-10H2,1H3,(H,28,30)/t13-,14?,20?/m0/s1
InChIKeyXOLVVJOCZKOIAY-LTQQYIGLSA-N
XLogP3.27
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 159007159
N-[(1R,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-[4-(trifluoromethyl)phenyl]-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
CID 146328381
N-[(1R,5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-[4-(trifluoromethyl)phenyl]-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine
CID 146306619
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488618
(8R)-8-(3,4-difluorophenoxy)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 154938029
N-[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonan-9-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 123948773
4-(4-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 146306601
4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134400690
9-(4-chlorophenyl)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488725
(9R)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488635
(9S)-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-9-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 139488658
4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine?
The IUPAC name of N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine (CID 166878679) is N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine.
What is the SMILES notation for N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine?
The canonical SMILES for N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine is Cc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCN3c2ccc(F)c(F)c2F)ncn1.
What is the InChIKey of N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine?
The InChIKey is XOLVVJOCZKOIAY-LTQQYIGLSA-N. The full InChI is InChI=1S/C22H23F3N8/c1-12-8-17(27-11-26-12)31-9-13-2-3-14(10-31)20(13)28-21-29-22-32(6-7-33(22)30-21)16-5-4-15(23)18(24)19(16)25/h4-5,8,11,13-14,20H,2-3,6-7,9-10H2,1H3,(H,28,30)/t13-,14?,20?/m0/s1.
What are the key properties of N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine?
N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine has a molecular weight of 456.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazol-2-amine is sourced from PubChem (CID 166878679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).