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

C21H20F2N6OS — CID 149021205

IUPAC1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4ccnn4)c(C(F)F)c3)cnc2s1
InChIInChI=1S/C21H20F2N6OS/c1-11(2)17-14(10-25-21-18(17)27-12(3)31-21)8-15(30)6-13-7-16(19(22)23)20(24-9-13)29-5-4-26-28-29/h4-5,7,9-11,19H,6,8H2,1-3H3
InChIKeyQDMQISZDYMKASA-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.39
Rot. Bonds7

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

1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (PubChem CID 149021205) has the molecular formula C21H20F2N6OS and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
PubChem CID149021205
Molecular FormulaC21H20F2N6OS
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4ccnn4)c(C(F)F)c3)cnc2s1
InChIInChI=1S/C21H20F2N6OS/c1-11(2)17-14(10-25-21-18(17)27-12(3)31-21)8-15(30)6-13-7-16(19(22)23)20(24-9-13)29-5-4-26-28-29/h4-5,7,9-11,19H,6,8H2,1-3H3
InChIKeyQDMQISZDYMKASA-UHFFFAOYSA-N
XLogP4.39
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The IUPAC name of 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (CID 149021205) is 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The canonical SMILES for 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is Cc1nc2c(C(C)C)c(CC(=O)Cc3cnc(-n4ccnn4)c(C(F)F)c3)cnc2s1.
What is the InChIKey of 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The InChIKey is QDMQISZDYMKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6OS/c1-11(2)17-14(10-25-21-18(17)27-12(3)31-21)8-15(30)6-13-7-16(19(22)23)20(24-9-13)29-5-4-26-28-29/h4-5,7,9-11,19H,6,8H2,1-3H3.
What are the key properties of 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one has a molecular weight of 442.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-6-(triazol-1-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 149021205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).