6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C31H33N11O — CID 67392538

IUPAC6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C1
InChIInChI=1S/C31H33N11O/c32-9-8-31(42-18-24(17-38-42)28-26-3-10-34-29(26)37-21-36-28)19-41(20-31)25-6-13-40(14-7-25)30(43)23-4-11-39(12-5-23)27-2-1-22(15-33)16-35-27/h1-3,10,16-18,21,23,25H,4-8,11-14,19-20H2,(H,34,36,37)
InChIKeyDLTGIMBYEKKUNN-UHFFFAOYSA-N
MW575.68 g/mol
LogP2.92
Rot. Bonds6

About 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 67392538) has the molecular formula C31H33N11O and a molecular weight of 575.68 g/mol. Its IUPAC name is 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID67392538
Molecular FormulaC31H33N11O
Molecular Weight575.68 g/mol
Exact Mass575.29
IUPAC Name6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C1
InChIInChI=1S/C31H33N11O/c32-9-8-31(42-18-24(17-38-42)28-26-3-10-34-29(26)37-21-36-28)19-41(20-31)25-6-13-40(14-7-25)30(43)23-4-11-39(12-5-23)27-2-1-22(15-33)16-35-27/h1-3,10,16-18,21,23,25H,4-8,11-14,19-20H2,(H,34,36,37)
InChIKeyDLTGIMBYEKKUNN-UHFFFAOYSA-N
XLogP2.92
TPSA146.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 67392538) is 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C1.
What is the InChIKey of 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DLTGIMBYEKKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N11O/c32-9-8-31(42-18-24(17-38-42)28-26-3-10-34-29(26)37-21-36-28)19-41(20-31)25-6-13-40(14-7-25)30(43)23-4-11-39(12-5-23)27-2-1-22(15-33)16-35-27/h1-3,10,16-18,21,23,25H,4-8,11-14,19-20H2,(H,34,36,37).
What are the key properties of 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 575.68 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67392538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).