1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea

C22H25ClF3N3O — CID 162604632

IUPAC1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea
SMILESCCC(F)(F)c1cc(F)cc(C(C)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C22H25ClF3N3O/c1-3-22(25,26)15-10-14(11-17(24)12-15)21(2,19-9-8-16(23)13-27-19)29-20(30)28-18-6-4-5-7-18/h8-13,18H,3-7H2,1-2H3,(H2,28,29,30)
InChIKeySJHKKFCVPQLUNC-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.88
Rot. Bonds6

About 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea

1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea (PubChem CID 162604632) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea
PubChem CID162604632
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea
SMILESCCC(F)(F)c1cc(F)cc(C(C)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C22H25ClF3N3O/c1-3-22(25,26)15-10-14(11-17(24)12-15)21(2,19-9-8-16(23)13-27-19)29-20(30)28-18-6-4-5-7-18/h8-13,18H,3-7H2,1-2H3,(H2,28,29,30)
InChIKeySJHKKFCVPQLUNC-UHFFFAOYSA-N
XLogP5.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea with MolForge

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Related Compounds

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 58920060
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea
CID 58920659
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(3-cyanophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58921025
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 73317428
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
1-[2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 87705545

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea (CID 162604632) is 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea is CCC(F)(F)c1cc(F)cc(C(C)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea?
The InChIKey is SJHKKFCVPQLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-3-22(25,26)15-10-14(11-17(24)12-15)21(2,19-9-8-16(23)13-27-19)29-20(30)28-18-6-4-5-7-18/h8-13,18H,3-7H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea?
1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea has a molecular weight of 439.91 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoropropyl)-5-fluorophenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 162604632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).