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

C21H21F2N5O — CID 118479726

IUPAC(3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cccc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O/c1-13-7-18(28-20(26-13)24-12-25-28)17-9-21(22,23)11-27(10-17)19(29)16-4-2-3-15(8-16)14-5-6-14/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t17-/m0/s1
InChIKeyRRVQJYDLVALKNL-KRWDZBQOSA-N
MW397.43 g/mol
LogP3.58
Rot. Bonds3

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

(3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 118479726) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID118479726
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name(3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cccc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIInChI=1S/C21H21F2N5O/c1-13-7-18(28-20(26-13)24-12-25-28)17-9-21(22,23)11-27(10-17)19(29)16-4-2-3-15(8-16)14-5-6-14/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t17-/m0/s1
InChIKeyRRVQJYDLVALKNL-KRWDZBQOSA-N
XLogP3.58
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 118479726) is (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cccc(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1.
What is the InChIKey of (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is RRVQJYDLVALKNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-13-7-18(28-20(26-13)24-12-25-28)17-9-21(22,23)11-27(10-17)19(29)16-4-2-3-15(8-16)14-5-6-14/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t17-/m0/s1.
What are the key properties of (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 397.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropylphenyl)-[(5S)-3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118479726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).