(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone

C19H15F2N5O — CID 164780337

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILES[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C19H15F2N5O/c1-22-16-3-2-15(12-23-16)26-7-4-13-10-14(11-24-17(13)26)18(27)25-8-5-19(20,21)6-9-25/h2-4,7,10-12H,5-6,8-9H2
InChIKeyVKIQWECWXZXFGQ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.84
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 164780337) has the molecular formula C19H15F2N5O and a molecular weight of 367.36 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID164780337
Molecular FormulaC19H15F2N5O
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILES[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1
InChIInChI=1S/C19H15F2N5O/c1-22-16-3-2-15(12-23-16)26-7-4-13-10-14(11-24-17(13)26)18(27)25-8-5-19(20,21)6-9-25/h2-4,7,10-12H,5-6,8-9H2
InChIKeyVKIQWECWXZXFGQ-UHFFFAOYSA-N
XLogP3.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 156810954
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612
[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
1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-2-(1,2-oxazol-5-yl)ethanone
CID 165070914
(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
N'-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]-1,4-oxazepane-4-carboximidamide
CID 167448791
5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-1H-pyridine-3-carbonitrile
CID 156811018
(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
2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 164969812

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 164780337) is (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone is [C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)cn1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is VKIQWECWXZXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O/c1-22-16-3-2-15(12-23-16)26-7-4-13-10-14(11-24-17(13)26)18(27)25-8-5-19(20,21)6-9-25/h2-4,7,10-12H,5-6,8-9H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 367.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 164780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).