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

C22H19F3N6O2S — CID 159796749

IUPAC1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H19F3N6O2S/c1-12-30-18-17(21(11-32)2-3-21)14(10-27-20(18)34-12)8-15(33)6-13-7-16(22(23,24)25)19(26-9-13)31-28-4-5-29-31/h4-5,7,9-10,32H,2-3,6,8,11H2,1H3
InChIKeyNJGPRTYCDWUWSH-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.37
Rot. Bonds7

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

1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 159796749) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID159796749
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H19F3N6O2S/c1-12-30-18-17(21(11-32)2-3-21)14(10-27-20(18)34-12)8-15(33)6-13-7-16(22(23,24)25)19(26-9-13)31-28-4-5-29-31/h4-5,7,9-10,32H,2-3,6,8,11H2,1H3
InChIKeyNJGPRTYCDWUWSH-UHFFFAOYSA-N
XLogP3.37
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 159796749) is 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is Cc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is NJGPRTYCDWUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-12-30-18-17(21(11-32)2-3-21)14(10-27-20(18)34-12)8-15(33)6-13-7-16(22(23,24)25)19(26-9-13)31-28-4-5-29-31/h4-5,7,9-10,32H,2-3,6,8,11H2,1H3.
What are the key properties of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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 488.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[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 159796749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).