(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H17ClFN5O2 — CID 118969440

IUPAC(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(Cl)c3)ccc2N2C[C@@H](O)[C@H]1C2
InChIInChI=1S/C21H17ClFN5O2/c22-13-3-1-2-12(6-13)16-4-5-17-20(26-16)28(18-10-27(17)11-19(18)29)21(30)25-15-7-14(23)8-24-9-15/h1-9,18-19,29H,10-11H2,(H,25,30)/t18-,19-/m1/s1
InChIKeyFQUHUJCLUCSAII-RTBURBONSA-N
MW425.85 g/mol
LogP3.54
Rot. Bonds2

About (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969440) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969440
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(Cl)c3)ccc2N2C[C@@H](O)[C@H]1C2
InChIInChI=1S/C21H17ClFN5O2/c22-13-3-1-2-12(6-13)16-4-5-17-20(26-16)28(18-10-27(17)11-19(18)29)21(30)25-15-7-14(23)8-24-9-15/h1-9,18-19,29H,10-11H2,(H,25,30)/t18-,19-/m1/s1
InChIKeyFQUHUJCLUCSAII-RTBURBONSA-N
XLogP3.54
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969048
5-(5-chloro-3-pyridinyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969363
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969173
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969040
(9S)-5-(5-fluoro-3-pyridinyl)-N-[5-(1,3-oxazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969467
7-(3-fluorophenyl)-N-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 53233996
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355
(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969157
N-(5-fluoro-3-pyridinyl)-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124828
(9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163650558
5-(3-fluorophenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974384
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969440) is (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(Cl)c3)ccc2N2C[C@@H](O)[C@H]1C2.
What is the InChIKey of (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FQUHUJCLUCSAII-RTBURBONSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-13-3-1-2-12(6-13)16-4-5-17-20(26-16)28(18-10-27(17)11-19(18)29)21(30)25-15-7-14(23)8-24-9-15/h1-9,18-19,29H,10-11H2,(H,25,30)/t18-,19-/m1/s1.
What are the key properties of (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).