1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea

C17H12ClFN4O2 — CID 22482817

IUPAC1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2C3COc4c(Cl)ccc(F)c4C32)nc1
InChIInChI=1S/C17H12ClFN4O2/c18-10-2-3-11(19)14-13-9(7-25-16(10)14)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24)
InChIKeyHXCYYALRDBAFQO-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea

1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea (PubChem CID 22482817) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
PubChem CID22482817
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2C3COc4c(Cl)ccc(F)c4C32)nc1
InChIInChI=1S/C17H12ClFN4O2/c18-10-2-3-11(19)14-13-9(7-25-16(10)14)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24)
InChIKeyHXCYYALRDBAFQO-UHFFFAOYSA-N
XLogP3.04
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea (CID 22482817) is 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea is N#Cc1ccc(NC(=O)NC2C3COc4c(Cl)ccc(F)c4C32)nc1.
What is the InChIKey of 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is HXCYYALRDBAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-10-2-3-11(19)14-13-9(7-25-16(10)14)15(13)23-17(24)22-12-4-1-8(5-20)6-21-12/h1-4,6,9,13,15H,7H2,(H2,21,22,23,24).
What are the key properties of 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea?
1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 358.76 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 22482817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).