[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C19H22F2N6OS — CID 139482372

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C19H22F2N6OS/c1-10-5-4-6-26(18(28)16-11(2)24-12(3)29-16)8-13(10)15-7-14(17(20)21)25-19-22-9-23-27(15)19/h7,9-10,13,17H,4-6,8H2,1-3H3/t10-,13-/m1/s1
InChIKeyBKVROBKYUVPUJL-ZWNOBZJWSA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds3

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 139482372) has the molecular formula C19H22F2N6OS and a molecular weight of 420.49 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID139482372
Molecular FormulaC19H22F2N6OS
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1
InChIInChI=1S/C19H22F2N6OS/c1-10-5-4-6-26(18(28)16-11(2)24-12(3)29-16)8-13(10)15-7-14(17(20)21)25-19-22-9-23-27(15)19/h7,9-10,13,17H,4-6,8H2,1-3H3/t10-,13-/m1/s1
InChIKeyBKVROBKYUVPUJL-ZWNOBZJWSA-N
XLogP3.79
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[3-[7-(Difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110235258
US11186582, Example 473
CID 118472511
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 139482377
(2-bromo-1,3-thiazol-5-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482384
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 139482726
(2-amino-1,3-thiazol-4-yl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482793
1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
CID 148906204
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 155441310
(2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 155441440
1-[5-[[8-[5-(Difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
CID 158381557
1-[5-[[3-[5-(Trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
CID 158800400
[(3R,4S)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 169049570

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 139482372) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)s1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is BKVROBKYUVPUJL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C19H22F2N6OS/c1-10-5-4-6-26(18(28)16-11(2)24-12(3)29-16)8-13(10)15-7-14(17(20)21)25-19-22-9-23-27(15)19/h7,9-10,13,17H,4-6,8H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 420.49 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylazepan-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 139482372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).