3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile

C27H25N9O — CID 53379781

IUPAC3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C27H25N9O/c28-8-7-27(36-15-21(14-33-36)24-23-4-9-30-25(23)32-18-31-24)16-35(17-27)22-5-10-34(11-6-22)26(37)20-3-1-2-19(12-20)13-29/h1-4,9,12,14-15,18,22H,5-7,10-11,16-17H2,(H,30,31,32)
InChIKeyPKGPSAJBWSEWFD-UHFFFAOYSA-N
MW491.56 g/mol
LogP2.92
Rot. Bonds5

About 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile

3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 53379781) has the molecular formula C27H25N9O and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID53379781
Molecular FormulaC27H25N9O
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C27H25N9O/c28-8-7-27(36-15-21(14-33-36)24-23-4-9-30-25(23)32-18-31-24)16-35(17-27)22-5-10-34(11-6-22)26(37)20-3-1-2-19(12-20)13-29/h1-4,9,12,14-15,18,22H,5-7,10-11,16-17H2,(H,30,31,32)
InChIKeyPKGPSAJBWSEWFD-UHFFFAOYSA-N
XLogP2.92
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile (CID 53379781) is 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is PKGPSAJBWSEWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O/c28-8-7-27(36-15-21(14-33-36)24-23-4-9-30-25(23)32-18-31-24)16-35(17-27)22-5-10-34(11-6-22)26(37)20-3-1-2-19(12-20)13-29/h1-4,9,12,14-15,18,22H,5-7,10-11,16-17H2,(H,30,31,32).
What are the key properties of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile?
3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 491.56 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53379781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).