[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite

C19H19F2N5O2 — CID 135210471

IUPAC[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite
SMILESN#Cc1cc(N(OF)c2cc(N3CCC(F)C3)nc3c2CCOCC3)ccn1
InChIInChI=1S/C19H19F2N5O2/c20-13-2-6-25(12-13)19-10-18(16-3-7-27-8-4-17(16)24-19)26(28-21)15-1-5-23-14(9-15)11-22/h1,5,9-10,13H,2-4,6-8,12H2
InChIKeyDPPIWUGOBXHLLE-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.97
Rot. Bonds4

About [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite

[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite (PubChem CID 135210471) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite.

Molecular Properties

Compound Name[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite
PubChem CID135210471
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite
SMILESN#Cc1cc(N(OF)c2cc(N3CCC(F)C3)nc3c2CCOCC3)ccn1
InChIInChI=1S/C19H19F2N5O2/c20-13-2-6-25(12-13)19-10-18(16-3-7-27-8-4-17(16)24-19)26(28-21)15-1-5-23-14(9-15)11-22/h1,5,9-10,13H,2-4,6-8,12H2
InChIKeyDPPIWUGOBXHLLE-UHFFFAOYSA-N
XLogP2.97
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210439
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
4-(3-fluoropiperidin-1-yl)pyridine-2-carbonitrile
CID 126772752
4-(3-morpholin-4-ylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 63511845
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
N-[(1Z,3E)-4-chloro-1-(methylideneamino)penta-1,3-dienyl]-2-[(3R)-3-fluoropiperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617556
2-cyano-5-(3-fluoropyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 118694937
ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609730
4-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 104892898
4-[methyl-(2-methyloxolan-3-yl)amino]pyridine-2-carbonitrile
CID 82739079
4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 163345940
4-[cyclohexyl(methyl)amino]pyridine-2-carbonitrile
CID 62491803

Frequently Asked Questions

What is the IUPAC name of [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite?
The IUPAC name of [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite (CID 135210471) is [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite.
What is the SMILES notation for [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite?
The canonical SMILES for [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite is N#Cc1cc(N(OF)c2cc(N3CCC(F)C3)nc3c2CCOCC3)ccn1.
What is the InChIKey of [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite?
The InChIKey is DPPIWUGOBXHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c20-13-2-6-25(12-13)19-10-18(16-3-7-27-8-4-17(16)24-19)26(28-21)15-1-5-23-14(9-15)11-22/h1,5,9-10,13H,2-4,6-8,12H2.
What are the key properties of [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite?
[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite has a molecular weight of 387.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite is sourced from PubChem (CID 135210471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).