[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone

C21H20F2N6O — CID 118479625

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3cn(C)c4ccccc34)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20F2N6O/c1-13-7-18(29-20(26-13)24-12-25-29)14-8-21(22,23)11-28(9-14)19(30)16-10-27(2)17-6-4-3-5-15(16)17/h3-7,10,12,14H,8-9,11H2,1-2H3
InChIKeyRDLKJZJNIPCIKQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds2

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone (PubChem CID 118479625) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
PubChem CID118479625
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCc1cc(C2CN(C(=O)c3cn(C)c4ccccc34)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H20F2N6O/c1-13-7-18(29-20(26-13)24-12-25-29)14-8-21(22,23)11-28(9-14)19(30)16-10-27(2)17-6-4-3-5-15(16)17/h3-7,10,12,14H,8-9,11H2,1-2H3
InChIKeyRDLKJZJNIPCIKQ-UHFFFAOYSA-N
XLogP3.19
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone (CID 118479625) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone is Cc1cc(C2CN(C(=O)c3cn(C)c4ccccc34)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is RDLKJZJNIPCIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-13-7-18(29-20(26-13)24-12-25-29)14-8-21(22,23)11-28(9-14)19(30)16-10-27(2)17-6-4-3-5-15(16)17/h3-7,10,12,14H,8-9,11H2,1-2H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 410.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 118479625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).