2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C23H25FN6O — CID 92568549

IUPAC2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC[C@H]1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H25FN6O/c24-17-6-3-5-16(13-17)14-21(31)30-12-4-7-20(30)22-18(15-26-28-22)19-8-9-25-23(27-19)29-10-1-2-11-29/h3,5-6,8-9,13,15,20H,1-2,4,7,10-12,14H2,(H,26,28)/t20-/m0/s1
InChIKeyZHRWYKBCTYHFAU-FQEVSTJZSA-N
MW420.49 g/mol
LogP3.51
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92568549) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID92568549
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC[C@H]1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H25FN6O/c24-17-6-3-5-16(13-17)14-21(31)30-12-4-7-20(30)22-18(15-26-28-22)19-8-9-25-23(27-19)29-10-1-2-11-29/h3,5-6,8-9,13,15,20H,1-2,4,7,10-12,14H2,(H,26,28)/t20-/m0/s1
InChIKeyZHRWYKBCTYHFAU-FQEVSTJZSA-N
XLogP3.51
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one
CID 155177171
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10154936
7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 11394506
2-Amino-5-(1-ethylpyrazol-4-yl)-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one
CID 11990755
(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261848
2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53318284
2-(2,4-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319648
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
CID 53321614
9-(4,6-dimethylpyrimidin-2-yl)-2-[(4-phenyl-1H-pyrazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67289227

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 92568549) is 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCC[C@H]1c1[nH]ncc1-c1ccnc(N2CCCC2)n1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZHRWYKBCTYHFAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN6O/c24-17-6-3-5-16(13-17)14-21(31)30-12-4-7-20(30)22-18(15-26-28-22)19-8-9-25-23(27-19)29-10-1-2-11-29/h3,5-6,8-9,13,15,20H,1-2,4,7,10-12,14H2,(H,26,28)/t20-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92568549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).