N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

C20H20FN5O2 — CID 135210439

IUPACN-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESN#Cc1ccnc(NC(=O)c2cc(N3CCC(F)C3)nc3c2CCOCC3)c1
InChIInChI=1S/C20H20FN5O2/c21-14-2-6-26(12-14)19-10-16(15-3-7-28-8-4-17(15)24-19)20(27)25-18-9-13(11-22)1-5-23-18/h1,5,9-10,14H,2-4,6-8,12H2,(H,23,25,27)
InChIKeyMZXJSQUCOGMGLS-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.26
Rot. Bonds3

About N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide

N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (PubChem CID 135210439) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
PubChem CID135210439
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC NameN-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
SMILESN#Cc1ccnc(NC(=O)c2cc(N3CCC(F)C3)nc3c2CCOCC3)c1
InChIInChI=1S/C20H20FN5O2/c21-14-2-6-26(12-14)19-10-16(15-3-7-28-8-4-17(15)24-19)20(27)25-18-9-13(11-22)1-5-23-18/h1,5,9-10,14H,2-4,6-8,12H2,(H,23,25,27)
InChIKeyMZXJSQUCOGMGLS-UHFFFAOYSA-N
XLogP2.26
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(2-methylpyrimidin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617517
N-(3-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 135210465
N-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617547
2-(4-fluoropiperidin-1-yl)-N-(5-methyl-3-pyridinyl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126617514
[(2-cyano-4-pyridinyl)-[2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]amino] hypofluorite
CID 135210471
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-(2,6-dimethylmorpholin-4-yl)-N-(6-methoxypyridazin-3-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 145261252
1-[2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-4-yl]-2-(5-methylpyrazin-2-yl)ethanone
CID 160981989
N-(5,6-dimethylpyrazin-2-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide
CID 126600670
2-pyrrolidin-1-yl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylic acid
CID 126620481
N-(6-methoxypyridazin-3-yl)-2-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide;phosphoric acid
CID 126600684
ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
CID 126609730

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide (CID 135210439) is N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is N#Cc1ccnc(NC(=O)c2cc(N3CCC(F)C3)nc3c2CCOCC3)c1.
What is the InChIKey of N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
The InChIKey is MZXJSQUCOGMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-14-2-6-26(12-14)19-10-16(15-3-7-28-8-4-17(15)24-19)20(27)25-18-9-13(11-22)1-5-23-18/h1,5,9-10,14H,2-4,6-8,12H2,(H,23,25,27).
What are the key properties of N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide?
N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-pyridinyl)-2-(3-fluoropyrrolidin-1-yl)-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 135210439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).