N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C16H13ClF2N4O — CID 164548637

IUPACN-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C16H13ClF2N4O/c17-14-6-11(18)12(7-21-14)22-16(24)23-8-1-2-13(23)9-3-4-20-15(19)10(9)5-8/h3-4,6-8,13H,1-2,5H2,(H,22,24)
InChIKeyAIOBUYCREFUQRA-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.70
Rot. Bonds1

About N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 164548637) has the molecular formula C16H13ClF2N4O and a molecular weight of 350.76 g/mol. Its IUPAC name is N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID164548637
Molecular FormulaC16H13ClF2N4O
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC NameN-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C16H13ClF2N4O/c17-14-6-11(18)12(7-21-14)22-16(24)23-8-1-2-13(23)9-3-4-20-15(19)10(9)5-8/h3-4,6-8,13H,1-2,5H2,(H,22,24)
InChIKeyAIOBUYCREFUQRA-UHFFFAOYSA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

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Related Compounds

4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 10812712
3-(3-Chloro-4-fluorophenyl)-1-(4-(pyridin-3-yl)cyclohex-3-enyl)-1-(2-(pyrrolidin-1-yl)ethyl)urea
CID 44424261
4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672635
4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 10717672
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11797067
1-(6-Chloro-3-pyridinyl)-3-(4-piperidin-3-ylphenyl)urea
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1-(2-Chloropyridin-4-yl)-3-(4-cyclopentyl-pyridin-3-yl)-imidazolidin-2-one
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US9029399, 30A-II
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(1R,5S)-2-(2-chloro-4-pyridinyl)-4-(4-cyclopropyl-3-pyridinyl)-2,4-diazabicyclo[3.1.0]hexan-3-one
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1-(6-Chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea
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US10807988, Example SC_3393
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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 164548637) is N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1cnc(Cl)cc1F)N1C2CCC1c1ccnc(F)c1C2.
What is the InChIKey of N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is AIOBUYCREFUQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O/c17-14-6-11(18)12(7-21-14)22-16(24)23-8-1-2-13(23)9-3-4-20-15(19)10(9)5-8/h3-4,6-8,13H,1-2,5H2,(H,22,24).
What are the key properties of N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 350.76 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 164548637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).