2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C27H22F3N5O4 — CID 118537699

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)39-20-4-1-16(2-5-20)22-12-21-25(32-15-33-26(21)34-22)17-3-6-23(18(11-17)13-31)38-19-7-9-35(10-8-19)24(37)14-36/h1-6,11-12,15,19,36H,7-10,14H2,(H,32,33,34)
InChIKeyIOIONYMZILVMCR-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.42
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537699) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537699
Molecular FormulaC27H22F3N5O4
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C27H22F3N5O4/c28-27(29,30)39-20-4-1-16(2-5-20)22-12-21-25(32-15-33-26(21)34-22)17-3-6-23(18(11-17)13-31)38-19-7-9-35(10-8-19)24(37)14-36/h1-6,11-12,15,19,36H,7-10,14H2,(H,32,33,34)
InChIKeyIOIONYMZILVMCR-UHFFFAOYSA-N
XLogP4.42
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide
CID 162661147
6-(4-(2-(1-acetylpiperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1-methyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 53322116
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 90412498
Prmt5-IN-19
CID 164517203
7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
CID 165390834
6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390835
4-methyl-1-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-ol
CID 165390838
6-[3-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390840
6-(4-phenylmethoxyphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390842
4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 165390844
6-(4-phenylmethoxyphenyl)-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165390845

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537699) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(OC(F)(F)F)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is IOIONYMZILVMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c28-27(29,30)39-20-4-1-16(2-5-20)22-12-21-25(32-15-33-26(21)34-22)17-3-6-23(18(11-17)13-31)38-19-7-9-35(10-8-19)24(37)14-36/h1-6,11-12,15,19,36H,7-10,14H2,(H,32,33,34).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 537.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).