(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone

C17H18FN3O — CID 95848313

IUPAC(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccnc([C@]2(C)CCCN2C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O/c1-12-8-10-19-16(20-12)17(2)9-3-11-21(17)15(22)13-4-6-14(18)7-5-13/h4-8,10H,3,9,11H2,1-2H3/t17-/m0/s1
InChIKeyDTAXECJCACJBJQ-KRWDZBQOSA-N
MW299.35 g/mol
LogP3.08
Rot. Bonds2

About (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone

(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 95848313) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
PubChem CID95848313
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccnc([C@]2(C)CCCN2C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O/c1-12-8-10-19-16(20-12)17(2)9-3-11-21(17)15(22)13-4-6-14(18)7-5-13/h4-8,10H,3,9,11H2,1-2H3/t17-/m0/s1
InChIKeyDTAXECJCACJBJQ-KRWDZBQOSA-N
XLogP3.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone (CID 95848313) is (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone is Cc1ccnc([C@]2(C)CCCN2C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DTAXECJCACJBJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-12-8-10-19-16(20-12)17(2)9-3-11-21(17)15(22)13-4-6-14(18)7-5-13/h4-8,10H,3,9,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
(4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 299.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2S)-2-methyl-2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95848313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).