1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea

C37H31ClF4N8O5 — CID 71093649

IUPAC1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)N(c2ccc(C3CNCCO3)cc2Cl)N(C(=O)Nc2ccc(C3CNCCO3)cc2F)c2cc(C#N)ccc2F)c1
InChIInChI=1S/C37H31ClF4N8O5/c38-25-15-23(33-19-45-9-11-53-33)4-7-30(25)49(37(52)48-29-13-21(17-43)2-8-32(29)55-35(41)42)50(31-14-22(18-44)1-5-26(31)39)36(51)47-28-6-3-24(16-27(28)40)34-20-46-10-12-54-34/h1-8,13-16,33-35,45-46H,9-12,19-20H2,(H,47,51)(H,48,52)
InChIKeyXAKYHVJDMSRHLD-UHFFFAOYSA-N
MW779.15 g/mol
LogP6.98
Rot. Bonds8

About 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea

1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea (PubChem CID 71093649) has the molecular formula C37H31ClF4N8O5 and a molecular weight of 779.15 g/mol. Its IUPAC name is 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea
PubChem CID71093649
Molecular FormulaC37H31ClF4N8O5
Molecular Weight779.15 g/mol
Exact Mass778.20
IUPAC Name1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea
SMILESN#Cc1ccc(OC(F)F)c(NC(=O)N(c2ccc(C3CNCCO3)cc2Cl)N(C(=O)Nc2ccc(C3CNCCO3)cc2F)c2cc(C#N)ccc2F)c1
InChIInChI=1S/C37H31ClF4N8O5/c38-25-15-23(33-19-45-9-11-53-33)4-7-30(25)49(37(52)48-29-13-21(17-43)2-8-32(29)55-35(41)42)50(31-14-22(18-44)1-5-26(31)39)36(51)47-28-6-3-24(16-27(28)40)34-20-46-10-12-54-34/h1-8,13-16,33-35,45-46H,9-12,19-20H2,(H,47,51)(H,48,52)
InChIKeyXAKYHVJDMSRHLD-UHFFFAOYSA-N
XLogP6.98
TPSA164.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.15
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)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-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea?
The IUPAC name of 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea (CID 71093649) is 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea?
The canonical SMILES for 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea is N#Cc1ccc(OC(F)F)c(NC(=O)N(c2ccc(C3CNCCO3)cc2Cl)N(C(=O)Nc2ccc(C3CNCCO3)cc2F)c2cc(C#N)ccc2F)c1.
What is the InChIKey of 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea?
The InChIKey is XAKYHVJDMSRHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF4N8O5/c38-25-15-23(33-19-45-9-11-53-33)4-7-30(25)49(37(52)48-29-13-21(17-43)2-8-32(29)55-35(41)42)50(31-14-22(18-44)1-5-26(31)39)36(51)47-28-6-3-24(16-27(28)40)34-20-46-10-12-54-34/h1-8,13-16,33-35,45-46H,9-12,19-20H2,(H,47,51)(H,48,52).
What are the key properties of 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea?
1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea has a molecular weight of 779.15 g/mol, XLogP of 6.98, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-N-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-4-morpholin-2-ylanilino]-1-(5-cyano-2-fluorophenyl)-3-(2-fluoro-4-morpholin-2-ylphenyl)urea is sourced from PubChem (CID 71093649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).