1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C17H15ClF2N4O3 — CID 122583030

IUPAC1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-8-2-3-13(18)21-6-8/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQOCJLXPBOOFYMQ-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.43
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122583030) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122583030
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-8-2-3-13(18)21-6-8/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQOCJLXPBOOFYMQ-UHFFFAOYSA-N
XLogP2.43
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
4-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]benzoic acid
CID 122583028
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
CID 122583015
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
1-[4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583084
1-[(3S,4R)-4-(4-ethyl-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582977
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 122583030) is 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccc(Cl)nc2)c(F)c1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is QOCJLXPBOOFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-8-2-3-13(18)21-6-8/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 396.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122583030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).