(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate

C29H31F2N7O2 — CID 123767591

IUPAC(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC=C(/C=N/CC1(CC#N)CN(C2CCN(C(=O)OCc3ccc(F)c(F)c3)CC2)C1)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H31F2N7O2/c1-2-21(26-23-5-10-34-27(23)36-19-35-26)14-33-16-29(8-9-32)17-38(18-29)22-6-11-37(12-7-22)28(39)40-15-20-3-4-24(30)25(31)13-20/h2-5,10,13-14,19,22H,6-8,11-12,15-18H2,1H3,(H,34,35,36)/b21-2?,33-14+
InChIKeyMAGNXMIUWJCFGB-MWDMWQSASA-N
MW547.61 g/mol
LogP4.73
Rot. Bonds8

About (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate

(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 123767591) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID123767591
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC=C(/C=N/CC1(CC#N)CN(C2CCN(C(=O)OCc3ccc(F)c(F)c3)CC2)C1)c1ncnc2[nH]ccc12
InChIInChI=1S/C29H31F2N7O2/c1-2-21(26-23-5-10-34-27(23)36-19-35-26)14-33-16-29(8-9-32)17-38(18-29)22-6-11-37(12-7-22)28(39)40-15-20-3-4-24(30)25(31)13-20/h2-5,10,13-14,19,22H,6-8,11-12,15-18H2,1H3,(H,34,35,36)/b21-2?,33-14+
InChIKeyMAGNXMIUWJCFGB-MWDMWQSASA-N
XLogP4.73
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate (CID 123767591) is (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate is CC=C(/C=N/CC1(CC#N)CN(C2CCN(C(=O)OCc3ccc(F)c(F)c3)CC2)C1)c1ncnc2[nH]ccc12.
What is the InChIKey of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is MAGNXMIUWJCFGB-MWDMWQSASA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-2-21(26-23-5-10-34-27(23)36-19-35-26)14-33-16-29(8-9-32)17-38(18-29)22-6-11-37(12-7-22)28(39)40-15-20-3-4-24(30)25(31)13-20/h2-5,10,13-14,19,22H,6-8,11-12,15-18H2,1H3,(H,34,35,36)/b21-2?,33-14+.
What are the key properties of (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate?
(3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-2-enylideneamino]methyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123767591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).