1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C22H19F3N6OS — CID 159592372

IUPAC1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C3(C)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H19F3N6OS/c1-12-30-18-17(21(2)3-4-21)14(11-27-20(18)33-12)9-15(32)7-13-8-16(22(23,24)25)19(26-10-13)31-28-5-6-29-31/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyMKKDHFMGGDAVOH-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.40
Rot. Bonds6

About 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 159592372) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID159592372
Molecular FormulaC22H19F3N6OS
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C3(C)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H19F3N6OS/c1-12-30-18-17(21(2)3-4-21)14(11-27-20(18)33-12)9-15(32)7-13-8-16(22(23,24)25)19(26-10-13)31-28-5-6-29-31/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyMKKDHFMGGDAVOH-UHFFFAOYSA-N
XLogP4.40
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 159592372) is 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is Cc1nc2c(C3(C)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is MKKDHFMGGDAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-12-30-18-17(21(2)3-4-21)14(11-27-20(18)33-12)9-15(32)7-13-8-16(22(23,24)25)19(26-10-13)31-28-5-6-29-31/h5-6,8,10-11H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 472.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 159592372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).