4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile

C27H23F2N9O — CID 67391350

IUPAC4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cc(C#N)cc3F)CC2)C1
InChIInChI=1S/C27H23F2N9O/c28-21-9-17(11-31)10-22(29)23(21)26(39)36-7-2-19(3-8-36)37-14-27(15-37,4-5-30)38-13-18(12-35-38)24-20-1-6-32-25(20)34-16-33-24/h1,6,9-10,12-13,16,19H,2-4,7-8,14-15H2,(H,32,33,34)
InChIKeyYPLABYJEJAJYPG-UHFFFAOYSA-N
MW527.54 g/mol
LogP3.20
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]-3,5-difluorobenzonitrile

4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile (PubChem CID 67391350) has the molecular formula C27H23F2N9O and a molecular weight of 527.54 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]-3,5-difluorobenzonitrile.

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]-3,5-difluorobenzonitrile
PubChem CID67391350
Molecular FormulaC27H23F2N9O
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cc(C#N)cc3F)CC2)C1
InChIInChI=1S/C27H23F2N9O/c28-21-9-17(11-31)10-22(29)23(21)26(39)36-7-2-19(3-8-36)37-14-27(15-37,4-5-30)38-13-18(12-35-38)24-20-1-6-32-25(20)34-16-33-24/h1,6,9-10,12-13,16,19H,2-4,7-8,14-15H2,(H,32,33,34)
InChIKeyYPLABYJEJAJYPG-UHFFFAOYSA-N
XLogP3.20
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 53.20
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]-3,5-difluorobenzonitrile 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]-3,5-difluorobenzonitrile?
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]-3,5-difluorobenzonitrile (CID 67391350) is 4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile.
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]-3,5-difluorobenzonitrile?
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]-3,5-difluorobenzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3c(F)cc(C#N)cc3F)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]-3,5-difluorobenzonitrile?
The InChIKey is YPLABYJEJAJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N9O/c28-21-9-17(11-31)10-22(29)23(21)26(39)36-7-2-19(3-8-36)37-14-27(15-37,4-5-30)38-13-18(12-35-38)24-20-1-6-32-25(20)34-16-33-24/h1,6,9-10,12-13,16,19H,2-4,7-8,14-15H2,(H,32,33,34).
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]-3,5-difluorobenzonitrile?
4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3,5-difluorobenzonitrile has a molecular weight of 527.54 g/mol, XLogP of 3.20, 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]-3,5-difluorobenzonitrile is sourced from PubChem (CID 67391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).