methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate

C21H21F2N3O3 — CID 163260882

IUPACmethyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)C1
InChIInChI=1S/C21H21F2N3O3/c1-29-20(28)15-3-2-4-17(12-15)26-8-5-14-11-16(13-24-18(14)26)19(27)25-9-6-21(22,23)7-10-25/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3
InChIKeyABJUDMNLJYBCKE-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.50
Rot. Bonds3

About methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate

methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 163260882) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID163260882
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)C1
InChIInChI=1S/C21H21F2N3O3/c1-29-20(28)15-3-2-4-17(12-15)26-8-5-14-11-16(13-24-18(14)26)19(27)25-9-6-21(22,23)7-10-25/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3
InChIKeyABJUDMNLJYBCKE-UHFFFAOYSA-N
XLogP3.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 167448904
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 164932648
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 166667347
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-1H-pyridine-3-carbonitrile
CID 156811018
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
(4,4-difluoropiperidin-1-yl)-[1-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167448830
(4,4-difluoropiperidin-1-yl)-[1-[5-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810824
(4,4-difluoropiperidin-1-yl)-[1-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 167449039

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate (CID 163260882) is methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=C(n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)C1.
What is the InChIKey of methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ABJUDMNLJYBCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-29-20(28)15-3-2-4-17(12-15)26-8-5-14-11-16(13-24-18(14)26)19(27)25-9-6-21(22,23)7-10-25/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3.
What are the key properties of methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate?
methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163260882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).