3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole

C25H24F3N5OS — CID 147277792

IUPAC3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(-c4ccc(OC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C25H24F3N5OS/c1-15-11-23(35-31-15)32-13-17-4-5-18(14-32)21(17)12-22-29-24-20(3-2-10-33(24)30-22)16-6-8-19(9-7-16)34-25(26,27)28/h2-3,6-11,17-18,21H,4-5,12-14H2,1H3/t17-,18+,21?
InChIKeyCRRWUCVJYGGJQV-HTZLVSCSSA-N
MW499.56 g/mol
LogP5.76
Rot. Bonds5

About 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole

3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (PubChem CID 147277792) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
PubChem CID147277792
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(-c4ccc(OC(F)(F)F)cc4)cccn3n2)sn1
InChIInChI=1S/C25H24F3N5OS/c1-15-11-23(35-31-15)32-13-17-4-5-18(14-32)21(17)12-22-29-24-20(3-2-10-33(24)30-22)16-6-8-19(9-7-16)34-25(26,27)28/h2-3,6-11,17-18,21H,4-5,12-14H2,1H3/t17-,18+,21?
InChIKeyCRRWUCVJYGGJQV-HTZLVSCSSA-N
XLogP5.76
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The IUPAC name of 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole (CID 147277792) is 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole.
What is the SMILES notation for 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The canonical SMILES for 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3c(-c4ccc(OC(F)(F)F)cc4)cccn3n2)sn1.
What is the InChIKey of 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
The InChIKey is CRRWUCVJYGGJQV-HTZLVSCSSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c1-15-11-23(35-31-15)32-13-17-4-5-18(14-32)21(17)12-22-29-24-20(3-2-10-33(24)30-22)16-6-8-19(9-7-16)34-25(26,27)28/h2-3,6-11,17-18,21H,4-5,12-14H2,1H3/t17-,18+,21?.
What are the key properties of 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole?
3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole has a molecular weight of 499.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1R,5S)-8-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,2-thiazole is sourced from PubChem (CID 147277792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).