1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea

C17H16ClF2N3O2 — CID 469283

IUPAC1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea
SMILESCCOC1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Cl)F
InChIInChI=1S/C17H16ClF2N3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)/t10-,12+/m0/s1
InChIKeyQLRFOQAJDSEUSU-CMPLNLGQSA-N
MW367.80 g/mol
LogP3.30
Rot. Bonds5

About 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea

1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea (PubChem CID 469283) has the molecular formula C17H16ClF2N3O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea
PubChem CID469283
Molecular FormulaC17H16ClF2N3O2
Molecular Weight367.80 g/mol
Exact Mass367.09
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea
SMILESCCOC1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Cl)F
InChIInChI=1S/C17H16ClF2N3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)/t10-,12+/m0/s1
InChIKeyQLRFOQAJDSEUSU-CMPLNLGQSA-N
XLogP3.30
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity473

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea with MolForge

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Related Compounds

Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(2-fluoro-3,6-dimethoxyphenyl)ethyl)-
CID 3001128
1-(5-Chloropyridin-2-yl)-3-[2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea
CID 468174
3-[2-(6-Chloro-3-ethoxy-2-fluorophenyl)cyclopropyl]-1-(5-chloropyridin-2-yl)urea
CID 468176
1-(5-Chloropyridin-2-yl)-3-[2-(2-fluoro-3,6-dimethoxyphenyl)ethyl]urea
CID 469201
1-(5-Bromopyridin-2-yl)-3-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]urea
CID 469204
3-[2-(2-Chloro-6-fluoro-3-hydroxyphenyl)cyclopropyl]-1-(5-chloropyridin-2-yl)urea
CID 475290
3-[2-(6-Chloro-3-ethoxy-2-fluorophenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)urea
CID 475286
Thiourea, N-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-N'-(5-chloro-2-pyridinyl)-
CID 3001081
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-ethoxy-2-fluoro-6-methoxyphenyl)ethyl)-
CID 3001129
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R)-3,3-difluorocyclopentyl]urea
CID 58920163
US10155760, Example 12
CID 118420154
US10155760, Example 27
CID 118420285

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea?
The IUPAC name of 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea (CID 469283) is 1-(5-chloro-2-pyridinyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluorophenyl)cyclopropyl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea?
The canonical SMILES for 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea is CCOC1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Cl)F.
What is the InChIKey of 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea?
The InChIKey is QLRFOQAJDSEUSU-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2/c1-2-25-13-5-4-11(19)15(16(13)20)10-7-12(10)22-17(24)23-14-6-3-9(18)8-21-14/h3-6,8,10,12H,2,7H2,1H3,(H2,21,22,23,24)/t10-,12+/m0/s1.
What are the key properties of 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea?
1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea has a molecular weight of 367.80 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridyl)-3-[(1R,2R)-2-(3-ethoxy-2,6-difluoro-phenyl)cyclopropyl]urea is sourced from PubChem (CID 469283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).