2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C25H24FN7O2 — CID 175507398

IUPAC2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCNC3)c3ncnc(Oc4cnn(CC5COC5)c4)c23)cc1F
InChIInChI=1S/C25H24FN7O2/c26-22-5-18(1-2-19(22)6-27)21-12-32(9-16-3-4-28-7-16)24-23(21)25(30-15-29-24)35-20-8-31-33(11-20)10-17-13-34-14-17/h1-2,5,8,11-12,15-17,28H,3-4,7,9-10,13-14H2
InChIKeyKDDWKJBYFXQENK-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.35
Rot. Bonds7

About 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 175507398) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID175507398
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CCNC3)c3ncnc(Oc4cnn(CC5COC5)c4)c23)cc1F
InChIInChI=1S/C25H24FN7O2/c26-22-5-18(1-2-19(22)6-27)21-12-32(9-16-3-4-28-7-16)24-23(21)25(30-15-29-24)35-20-8-31-33(11-20)10-17-13-34-14-17/h1-2,5,8,11-12,15-17,28H,3-4,7,9-10,13-14H2
InChIKeyKDDWKJBYFXQENK-UHFFFAOYSA-N
XLogP3.35
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474887
1-(pyrrolidin-3-ylmethyl)-4-[4-(trifluoromethyl)phenoxy]pyrazole
CID 117125078
1-(cyclopropylmethyl)-4-(pyrrolidin-3-ylmethoxy)pyrazole
CID 164576587
4-[[4-(4-fluorophenoxy)pyrazol-1-yl]methyl]piperidine
CID 115055512
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-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile
CID 147215123
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 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) is 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is N#Cc1ccc(-c2cn(CC3CCNC3)c3ncnc(Oc4cnn(CC5COC5)c4)c23)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is KDDWKJBYFXQENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c26-22-5-18(1-2-19(22)6-27)21-12-32(9-16-3-4-28-7-16)24-23(21)25(30-15-29-24)35-20-8-31-33(11-20)10-17-13-34-14-17/h1-2,5,8,11-12,15-17,28H,3-4,7,9-10,13-14H2.
What are the key properties of 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 473.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]oxy-7-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 175507398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).