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

C28H29N9O3 — CID 67391454

IUPACmethyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C28H29N9O3/c1-40-26(38)21-4-2-3-5-23(21)34-27(39)35-12-7-20(8-13-35)36-16-28(17-36,9-10-29)37-15-19(14-33-37)24-22-6-11-30-25(22)32-18-31-24/h2-6,11,14-15,18,20H,7-9,12-13,16-17H2,1H3,(H,34,39)(H,30,31,32)
InChIKeyBKBNDWCUXXECKH-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.23
Rot. Bonds6

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

methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 67391454) has the molecular formula C28H29N9O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate
PubChem CID67391454
Molecular FormulaC28H29N9O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Namemethyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C28H29N9O3/c1-40-26(38)21-4-2-3-5-23(21)34-27(39)35-12-7-20(8-13-35)36-16-28(17-36,9-10-29)37-15-19(14-33-37)24-22-6-11-30-25(22)32-18-31-24/h2-6,11,14-15,18,20H,7-9,12-13,16-17H2,1H3,(H,34,39)(H,30,31,32)
InChIKeyBKBNDWCUXXECKH-UHFFFAOYSA-N
XLogP3.23
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate (CID 67391454) is methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is BKBNDWCUXXECKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3/c1-40-26(38)21-4-2-3-5-23(21)34-27(39)35-12-7-20(8-13-35)36-16-28(17-36,9-10-29)37-15-19(14-33-37)24-22-6-11-30-25(22)32-18-31-24/h2-6,11,14-15,18,20H,7-9,12-13,16-17H2,1H3,(H,34,39)(H,30,31,32).
What are the key properties of methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 539.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 67391454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).