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

C28H28FN9O3 — CID 67391557

IUPACmethyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)c1
InChIInChI=1S/C28H28FN9O3/c1-41-26(39)18-2-3-23(22(29)12-18)35-27(40)36-10-5-20(6-11-36)37-15-28(16-37,7-8-30)38-14-19(13-34-38)24-21-4-9-31-25(21)33-17-32-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,35,40)(H,31,32,33)
InChIKeyDOQYUPHVZXUNLS-UHFFFAOYSA-N
MW557.59 g/mol
LogP3.37
Rot. Bonds6

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

methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate (PubChem CID 67391557) has the molecular formula C28H28FN9O3 and a molecular weight of 557.59 g/mol. Its IUPAC name is methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate
PubChem CID67391557
Molecular FormulaC28H28FN9O3
Molecular Weight557.59 g/mol
Exact Mass557.23
IUPAC Namemethyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)c1
InChIInChI=1S/C28H28FN9O3/c1-41-26(39)18-2-3-23(22(29)12-18)35-27(40)36-10-5-20(6-11-36)37-15-28(16-37,7-8-30)38-14-19(13-34-38)24-21-4-9-31-25(21)33-17-32-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,35,40)(H,31,32,33)
InChIKeyDOQYUPHVZXUNLS-UHFFFAOYSA-N
XLogP3.37
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-ethyl-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 62705861
Itacitinib adipate
CID 67390313
ethyl 2-[(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-4-carboxylate
CID 118710525
ethyl 5-[(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
CID 118710527
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
4-[4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 58180930
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
5-[2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
CID 72200917
ethyl 2-[(1S,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-4-carboxylate
CID 118710526
ethyl 5-[(1S,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
CID 118710528
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
CID 118710529
ethyl 6-[(1S,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
CID 118710530

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate (CID 67391557) is methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)c1.
What is the InChIKey of methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate?
The InChIKey is DOQYUPHVZXUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O3/c1-41-26(39)18-2-3-23(22(29)12-18)35-27(40)36-10-5-20(6-11-36)37-15-28(16-37,7-8-30)38-14-19(13-34-38)24-21-4-9-31-25(21)33-17-32-24/h2-4,9,12-14,17,20H,5-7,10-11,15-16H2,1H3,(H,35,40)(H,31,32,33).
What are the key properties of methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate?
methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate has a molecular weight of 557.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 67391557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).