2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide

C25H25FN8O2 — CID 175943104

IUPAC2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(Oc2ncnc3c2c(-c2ccc(C#N)c(F)c2)cn3CC2CCNC2)cn1
InChIInChI=1S/C25H25FN8O2/c1-32(2)22(35)14-34-12-19(10-31-34)36-25-23-20(17-3-4-18(8-27)21(26)7-17)13-33(24(23)29-15-30-25)11-16-5-6-28-9-16/h3-4,7,10,12-13,15-16,28H,5-6,9,11,14H2,1-2H3
InChIKeyGMTFDQKZSQQYGV-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 175943104) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID175943104
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(Oc2ncnc3c2c(-c2ccc(C#N)c(F)c2)cn3CC2CCNC2)cn1
InChIInChI=1S/C25H25FN8O2/c1-32(2)22(35)14-34-12-19(10-31-34)36-25-23-20(17-3-4-18(8-27)21(26)7-17)13-33(24(23)29-15-30-25)11-16-5-6-28-9-16/h3-4,7,10,12-13,15-16,28H,5-6,9,11,14H2,1-2H3
InChIKeyGMTFDQKZSQQYGV-UHFFFAOYSA-N
XLogP2.80
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 175507398
4-[1-[(1R,3R)-3-aminocyclopentyl]-4-[1-(cyclopropylmethyl)pyrazol-4-yl]oxypyrazolo[5,4-d]pyrimidin-3-yl]-2-fluorobenzonitrile
CID 175943099
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
2-[4-[4-(cyanomethyl)-3-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670183
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
2-fluoro-4-[6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-c]pyridin-7-yl]benzonitrile
CID 166680969
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile
CID 163864967
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide (CID 175943104) is 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(Oc2ncnc3c2c(-c2ccc(C#N)c(F)c2)cn3CC2CCNC2)cn1.
What is the InChIKey of 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is GMTFDQKZSQQYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-32(2)22(35)14-34-12-19(10-31-34)36-25-23-20(17-3-4-18(8-27)21(26)7-17)13-33(24(23)29-15-30-25)11-16-5-6-28-9-16/h3-4,7,10,12-13,15-16,28H,5-6,9,11,14H2,1-2H3.
What are the key properties of 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 488.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-cyano-3-fluorophenyl)-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 175943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).