[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid

C19H13F3N4O2 — CID 118414961

IUPAC[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid
SMILESN#Cc1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)O)C3
InChIInChI=1S/C19H13F3N4O2/c20-12-6-14(22)13(21)4-10(12)11-5-16-17(7-15(11)25-19(27)28)26-2-1-9(8-23)3-18(26)24-16/h1-4,6,11,15,25H,5,7H2,(H,27,28)/t11-,15+/m1/s1
InChIKeyKDYAFJPYXIICIV-ABAIWWIYSA-N
MW386.33 g/mol
LogP3.14
Rot. Bonds2

About [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid

[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid (PubChem CID 118414961) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid.

Molecular Properties

Compound Name[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid
PubChem CID118414961
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid
SMILESN#Cc1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)O)C3
InChIInChI=1S/C19H13F3N4O2/c20-12-6-14(22)13(21)4-10(12)11-5-16-17(7-15(11)25-19(27)28)26-2-1-9(8-23)3-18(26)24-16/h1-4,6,11,15,25H,5,7H2,(H,27,28)/t11-,15+/m1/s1
InChIKeyKDYAFJPYXIICIV-ABAIWWIYSA-N
XLogP3.14
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid 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

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
CID 122445741
1-[3-[7-[1-Imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766758
1-[3-[7-[1-(1-Ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766759
1-[3-(8-Aminoimidazo[1,2-a]pyrazin-3-yl)phenyl]-3-(2,4-difluorophenyl)urea
CID 127025030
1-[3-[7-(4-Amino-5-cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548398
1-[3-[7-(4-Cyanopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44548726
1-{3-[7-(4-Fluoro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-phenyl}-3-(2,2,2-trifluoro-ethyl)-urea
CID 56589626
[3-[7-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 68161672
1-Cyclopropyl-3-[3-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 68162760
1-[3-[7-(4-Amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766762
1-[3-[7-(5-oxo-2H-pyrazin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766768
1-[3-Cyano-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766794

Frequently Asked Questions

What is the IUPAC name of [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid?
The IUPAC name of [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid (CID 118414961) is [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid.
What is the SMILES notation for [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid?
The canonical SMILES for [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid is N#Cc1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)O)C3.
What is the InChIKey of [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid?
The InChIKey is KDYAFJPYXIICIV-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c20-12-6-14(22)13(21)4-10(12)11-5-16-17(7-15(11)25-19(27)28)26-2-1-9(8-23)3-18(26)24-16/h1-4,6,11,15,25H,5,7H2,(H,27,28)/t11-,15+/m1/s1.
What are the key properties of [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid?
[(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid has a molecular weight of 386.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S)-3-cyano-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamic acid is sourced from PubChem (CID 118414961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).