1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea

C23H20ClF2N5O2 — CID 42850132

IUPAC1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H20ClF2N5O2/c24-18-4-2-1-3-17(18)22(32)31-11-9-30(10-12-31)21-8-6-16(14-27-21)28-23(33)29-20-7-5-15(25)13-19(20)26/h1-8,13-14H,9-12H2,(H2,28,29,33)
InChIKeyVSVSYGCLYKSYAN-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.62
Rot. Bonds4

About 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea

1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea (PubChem CID 42850132) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
PubChem CID42850132
Molecular FormulaC23H20ClF2N5O2
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC Name1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H20ClF2N5O2/c24-18-4-2-1-3-17(18)22(32)31-11-9-30(10-12-31)21-8-6-16(14-27-21)28-23(33)29-20-7-5-15(25)13-19(20)26/h1-8,13-14H,9-12H2,(H2,28,29,33)
InChIKeyVSVSYGCLYKSYAN-UHFFFAOYSA-N
XLogP4.62
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46042109
1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83290375
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
1-(2-chlorophenyl)-3-[6-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053467
N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42850069
N-(2,6-difluorophenyl)-4-[5-[(2-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
CID 69454094
1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857780
1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857775
1-(2,4-dichlorophenyl)-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 78833294
1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053513
1-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)urea
CID 46053585
1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857771

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea (CID 42850132) is 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is VSVSYGCLYKSYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c24-18-4-2-1-3-17(18)22(32)31-11-9-30(10-12-31)21-8-6-16(14-27-21)28-23(33)29-20-7-5-15(25)13-19(20)26/h1-8,13-14H,9-12H2,(H2,28,29,33).
What are the key properties of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 471.90 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 42850132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).