2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone

C24H27FN6O — CID 92566757

IUPAC2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN2C(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C24H27FN6O/c1-29-16-19(20-9-10-26-24(27-20)30-11-2-3-12-30)23(28-29)21-8-5-13-31(21)22(32)15-17-6-4-7-18(25)14-17/h4,6-7,9-10,14,16,21H,2-3,5,8,11-13,15H2,1H3/t21-/m1/s1
InChIKeyNOXREDJIBPUTIP-OAQYLSRUSA-N
MW434.52 g/mol
LogP3.52
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92566757) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID92566757
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN2C(=O)Cc2cccc(F)c2)n1
InChIInChI=1S/C24H27FN6O/c1-29-16-19(20-9-10-26-24(27-20)30-11-2-3-12-30)23(28-29)21-8-5-13-31(21)22(32)15-17-6-4-7-18(25)14-17/h4,6-7,9-10,14,16,21H,2-3,5,8,11-13,15H2,1H3/t21-/m1/s1
InChIKeyNOXREDJIBPUTIP-OAQYLSRUSA-N
XLogP3.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566763
1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 92566750
(3-methoxyphenyl)-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110236146
[(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 92566736
(2S)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 92582613
1-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 110236128
2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560656
2-(3-methylphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560655
[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 124910301
2-cyclopentyl-1-[(3R)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 92566682
2-(4-methoxyphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92565994
2-(3-fluorophenyl)-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110750388

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 92566757) is 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone is Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN2C(=O)Cc2cccc(F)c2)n1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is NOXREDJIBPUTIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-29-16-19(20-9-10-26-24(27-20)30-11-2-3-12-30)23(28-29)21-8-5-13-31(21)22(32)15-17-6-4-7-18(25)14-17/h4,6-7,9-10,14,16,21H,2-3,5,8,11-13,15H2,1H3/t21-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92566757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).