[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C22H21F2N5O3 — CID 142341049

IUPAC[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)oc12
InChIInChI=1S/C22H21F2N5O3/c1-12-6-7-28(21(30)18-8-13-4-3-5-17(31-2)19(13)32-18)10-14(12)16-9-15(20(23)24)27-22-25-11-26-29(16)22/h3-5,8-9,11-12,14,20H,6-7,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMBNSCXAKOPFMRH-GXTWGEPZSA-N
MW441.44 g/mol
LogP4.08
Rot. Bonds4

About [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 142341049) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID142341049
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)oc12
InChIInChI=1S/C22H21F2N5O3/c1-12-6-7-28(21(30)18-8-13-4-3-5-17(31-2)19(13)32-18)10-14(12)16-9-15(20(23)24)27-22-25-11-26-29(16)22/h3-5,8-9,11-12,14,20H,6-7,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyMBNSCXAKOPFMRH-GXTWGEPZSA-N
XLogP4.08
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
CID 139482215
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methoxy-2-methyl-4-pyridinyl)methanone
CID 139482278
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 142341049) is [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is COc1cccc2cc(C(=O)N3CC[C@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)C3)oc12.
What is the InChIKey of [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is MBNSCXAKOPFMRH-GXTWGEPZSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-12-6-7-28(21(30)18-8-13-4-3-5-17(31-2)19(13)32-18)10-14(12)16-9-15(20(23)24)27-22-25-11-26-29(16)22/h3-5,8-9,11-12,14,20H,6-7,10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
[(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 441.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 142341049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).