(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C32H30N6O2 — CID 166484534

IUPAC(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCC(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H30N6O2/c1-22(24-10-7-13-27(18-24)40-26-11-3-2-4-12-26)32(39)37-17-15-28-30(34-21-35-31(28)37)25-19-36-38(20-25)29(14-16-33)23-8-5-6-9-23/h2-4,7,10-13,15,17-23,29H,5-6,8-9,14H2,1H3/t22?,29-/m1/s1
InChIKeyADXFZFNXLCTRHK-OLVCOQPYSA-N
MW530.63 g/mol
LogP7.18
Rot. Bonds8

About (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 166484534) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID166484534
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCC(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H30N6O2/c1-22(24-10-7-13-27(18-24)40-26-11-3-2-4-12-26)32(39)37-17-15-28-30(34-21-35-31(28)37)25-19-36-38(20-25)29(14-16-33)23-8-5-6-9-23/h2-4,7,10-13,15,17-23,29H,5-6,8-9,14H2,1H3/t22?,29-/m1/s1
InChIKeyADXFZFNXLCTRHK-OLVCOQPYSA-N
XLogP7.18
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
CID 176779891
[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
3-[3-[4-[7-[2-(3-benzoylphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopentyl]propanenitrile
CID 175600487
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717
3-cyclopentyl-3-[4-(7-phosphanylpyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanal
CID 170960838
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-2-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]phenoxy]oxane-2-carboxylate
CID 135385263
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[2-[[2-[[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-5,6-dimethyloxan-4-yl] acetate;carbon dioxide
CID 158109026
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
2-[1-ethylsulfonyl-3-[4-[7-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 170309533

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 166484534) is (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is CC(C(=O)n1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is ADXFZFNXLCTRHK-OLVCOQPYSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-22(24-10-7-13-27(18-24)40-26-11-3-2-4-12-26)32(39)37-17-15-28-30(34-21-35-31(28)37)25-19-36-38(20-25)29(14-16-33)23-8-5-6-9-23/h2-4,7,10-13,15,17-23,29H,5-6,8-9,14H2,1H3/t22?,29-/m1/s1.
What are the key properties of (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 530.63 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 166484534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).