(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone

C23H27FN4O2 — CID 124980202

IUPAC(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
SMILESCc1ccnc([C@@H]2CCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)C2)n1
InChIInChI=1S/C23H27FN4O2/c1-16-7-11-25-20(26-16)17-8-12-28(15-17)22(30)23(2)9-13-27(14-10-23)21(29)18-5-3-4-6-19(18)24/h3-7,11,17H,8-10,12-15H2,1-2H3/t17-/m1/s1
InChIKeyMGZLYRNFPXFJFA-QGZVFWFLSA-N
MW410.49 g/mol
LogP3.18
Rot. Bonds3

About (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone

(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone (PubChem CID 124980202) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
PubChem CID124980202
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
SMILESCc1ccnc([C@@H]2CCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)C2)n1
InChIInChI=1S/C23H27FN4O2/c1-16-7-11-25-20(26-16)17-8-12-28(15-17)22(30)23(2)9-13-27(14-10-23)21(29)18-5-3-4-6-19(18)24/h3-7,11,17H,8-10,12-15H2,1-2H3/t17-/m1/s1
InChIKeyMGZLYRNFPXFJFA-QGZVFWFLSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone (CID 124980202) is (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone is Cc1ccnc([C@@H]2CCN(C(=O)C3(C)CCN(C(=O)c4ccccc4F)CC3)C2)n1.
What is the InChIKey of (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone?
The InChIKey is MGZLYRNFPXFJFA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16-7-11-25-20(26-16)17-8-12-28(15-17)22(30)23(2)9-13-27(14-10-23)21(29)18-5-3-4-6-19(18)24/h3-7,11,17H,8-10,12-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone?
(2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone has a molecular weight of 410.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-methyl-4-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124980202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).