(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H21FN5O+ — CID 176940969

IUPAC(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1C1=N[N+](C)=C=N1
InChIInChI=1S/C18H20FN5O/c1-10-4-12-7-13(5-10)24(12)18(25)21-16-8-14(11(2)6-15(16)19)17-20-9-23(3)22-17/h6,8,10,12-13H,4-5,7H2,1-3H3/p+1/t10?,12-,13?/m1/s1
InChIKeyQVGGDMHNXGSLLK-YXMLORGKSA-O
MW342.40 g/mol
LogP3.03
Rot. Bonds2

About (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940969) has the molecular formula C18H21FN5O+ and a molecular weight of 342.40 g/mol. Its IUPAC name is (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940969
Molecular FormulaC18H21FN5O+
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(F)c(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1C1=N[N+](C)=C=N1
InChIInChI=1S/C18H20FN5O/c1-10-4-12-7-13(5-10)24(12)18(25)21-16-8-14(11(2)6-15(16)19)17-20-9-23(3)22-17/h6,8,10,12-13H,4-5,7H2,1-3H3/p+1/t10?,12-,13?/m1/s1
InChIKeyQVGGDMHNXGSLLK-YXMLORGKSA-O
XLogP3.03
TPSA60.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide 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

(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763924
(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083
(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940171
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176677509
ethanimidoyl 6-[[2-fluoro-5-(5-fluoro-3-pyridinyl)-4-methylphenyl]carbamoyl]-3-methyl-6-azabicyclo[3.1.1]heptane-1-carboximidate
CID 170617286
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940969) is (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1cc(F)c(NC(=O)N2C3CC(C)C[C@@H]2C3)cc1C1=N[N+](C)=C=N1.
What is the InChIKey of (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is QVGGDMHNXGSLLK-YXMLORGKSA-O. The full InChI is InChI=1S/C18H20FN5O/c1-10-4-12-7-13(5-10)24(12)18(25)21-16-8-14(11(2)6-15(16)19)17-20-9-23(3)22-17/h6,8,10,12-13H,4-5,7H2,1-3H3/p+1/t10?,12-,13?/m1/s1.
What are the key properties of (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
(5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[2-fluoro-4-methyl-5-(1-methyl-2,4-diaza-1-azoniacyclopenta-2,4,5-trien-3-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).