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

C27H24FN9O — CID 53380343

IUPAC4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)c(F)c3)CC2)C1
InChIInChI=1S/C27H24FN9O/c28-23-11-18(1-2-19(23)12-30)26(38)35-9-4-21(5-10-35)36-15-27(16-36,6-7-29)37-14-20(13-34-37)24-22-3-8-31-25(22)33-17-32-24/h1-3,8,11,13-14,17,21H,4-6,9-10,15-16H2,(H,31,32,33)
InChIKeyRGYNREPMIHXCLK-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.06
Rot. Bonds5

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

4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile (PubChem CID 53380343) has the molecular formula C27H24FN9O and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile
PubChem CID53380343
Molecular FormulaC27H24FN9O
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)c(F)c3)CC2)C1
InChIInChI=1S/C27H24FN9O/c28-23-11-18(1-2-19(23)12-30)26(38)35-9-4-21(5-10-35)36-15-27(16-36,6-7-29)37-14-20(13-34-37)24-22-3-8-31-25(22)33-17-32-24/h1-3,8,11,13-14,17,21H,4-6,9-10,15-16H2,(H,31,32,33)
InChIKeyRGYNREPMIHXCLK-UHFFFAOYSA-N
XLogP3.06
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile (CID 53380343) is 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)c(F)c3)CC2)C1.
What is the InChIKey of 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile?
The InChIKey is RGYNREPMIHXCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O/c28-23-11-18(1-2-19(23)12-30)26(38)35-9-4-21(5-10-35)36-15-27(16-36,6-7-29)37-14-20(13-34-37)24-22-3-8-31-25(22)33-17-32-24/h1-3,8,11,13-14,17,21H,4-6,9-10,15-16H2,(H,31,32,33).
What are the key properties of 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile?
4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile has a molecular weight of 509.55 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 53380343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).