(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

C16H15BrF2N6OS — CID 139482384

IUPAC(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
SMILESC[C@@H]1CCN(C(=O)c2cnc(Br)s2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H15BrF2N6OS/c1-8-2-3-24(14(26)12-5-20-15(17)27-12)6-9(8)11-4-10(13(18)19)23-16-21-7-22-25(11)16/h4-5,7-9,13H,2-3,6H2,1H3/t8-,9-/m1/s1
InChIKeyRRMHNCPLDPGLFR-RKDXNWHRSA-N
MW457.30 g/mol
LogP3.55
Rot. Bonds3

About (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

(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 (PubChem CID 139482384) has the molecular formula C16H15BrF2N6OS and a molecular weight of 457.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139482384
Molecular FormulaC16H15BrF2N6OS
Molecular Weight457.30 g/mol
Exact Mass456.02
IUPAC Name(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
SMILESC[C@@H]1CCN(C(=O)c2cnc(Br)s2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C16H15BrF2N6OS/c1-8-2-3-24(14(26)12-5-20-15(17)27-12)6-9(8)11-4-10(13(18)19)23-16-21-7-22-25(11)16/h4-5,7-9,13H,2-3,6H2,1H3/t8-,9-/m1/s1
InChIKeyRRMHNCPLDPGLFR-RKDXNWHRSA-N
XLogP3.55
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

US11186582, Example 193
CID 118471406
US11186582, Example 201
CID 126615658
[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 194
CID 118472481
US11186582, Example 473
CID 118472511
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 139482200
[(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
[(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
[(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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 139482804
N-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]methyl]-1,3-thiazole-5-carboxamide
CID 140564999

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCN(C(=O)c2cnc(Br)s2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of (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?
The InChIKey is RRMHNCPLDPGLFR-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H15BrF2N6OS/c1-8-2-3-24(14(26)12-5-20-15(17)27-12)6-9(8)11-4-10(13(18)19)23-16-21-7-22-25(11)16/h4-5,7-9,13H,2-3,6H2,1H3/t8-,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139482384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).