2-[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]-6-methylpyridine-3-carbonitrile

C32H35N11O — CID 67390251

IUPAC2-[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]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCC(C(=O)N3CCC(N4CC(CC#N)(n5cc(-c6ncnc7[nH]ccc67)cn5)C4)CC3)CC2)n1
InChIInChI=1S/C32H35N11O/c1-22-2-3-24(16-34)30(39-22)40-12-5-23(6-13-40)31(44)41-14-7-26(8-15-41)42-19-32(20-42,9-10-33)43-18-25(17-38-43)28-27-4-11-35-29(27)37-21-36-28/h2-4,11,17-18,21,23,26H,5-9,12-15,19-20H2,1H3,(H,35,36,37)
InChIKeyYJEJBPFDRLCYHJ-UHFFFAOYSA-N
MW589.71 g/mol
LogP3.23
Rot. Bonds6

About 2-[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]-6-methylpyridine-3-carbonitrile

2-[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]-6-methylpyridine-3-carbonitrile (PubChem CID 67390251) has the molecular formula C32H35N11O and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-[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]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[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]-6-methylpyridine-3-carbonitrile
PubChem CID67390251
Molecular FormulaC32H35N11O
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name2-[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]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCC(C(=O)N3CCC(N4CC(CC#N)(n5cc(-c6ncnc7[nH]ccc67)cn5)C4)CC3)CC2)n1
InChIInChI=1S/C32H35N11O/c1-22-2-3-24(16-34)30(39-22)40-12-5-23(6-13-40)31(44)41-14-7-26(8-15-41)42-19-32(20-42,9-10-33)43-18-25(17-38-43)28-27-4-11-35-29(27)37-21-36-28/h2-4,11,17-18,21,23,26H,5-9,12-15,19-20H2,1H3,(H,35,36,37)
InChIKeyYJEJBPFDRLCYHJ-UHFFFAOYSA-N
XLogP3.23
TPSA146.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[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]-6-methylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[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]-6-methylpyridine-3-carbonitrile (CID 67390251) is 2-[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]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[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]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[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]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CCC(C(=O)N3CCC(N4CC(CC#N)(n5cc(-c6ncnc7[nH]ccc67)cn5)C4)CC3)CC2)n1.
What is the InChIKey of 2-[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]-6-methylpyridine-3-carbonitrile?
The InChIKey is YJEJBPFDRLCYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N11O/c1-22-2-3-24(16-34)30(39-22)40-12-5-23(6-13-40)31(44)41-14-7-26(8-15-41)42-19-32(20-42,9-10-33)43-18-25(17-38-43)28-27-4-11-35-29(27)37-21-36-28/h2-4,11,17-18,21,23,26H,5-9,12-15,19-20H2,1H3,(H,35,36,37).
What are the key properties of 2-[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]-6-methylpyridine-3-carbonitrile?
2-[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]-6-methylpyridine-3-carbonitrile has a molecular weight of 589.71 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 67390251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).