[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

C20H21ClF2N4O3 — CID 142493777

IUPAC[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c(C2CNC(=O)C2)c(F)c1.NC(=O)NC1(c2cccc(Cl)n2)CC1
InChIInChI=1S/C11H11F2NO2.C9H10ClN3O/c1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6;10-7-3-1-2-6(12-7)9(4-5-9)13-8(11)14/h3-4,6H,2,5H2,1H3,(H,14,15);1-3H,4-5H2,(H3,11,13,14)
InChIKeyKXRABDKKIAXWPU-UHFFFAOYSA-N
MW438.86 g/mol
LogP2.97
Rot. Bonds4

About [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 142493777) has the molecular formula C20H21ClF2N4O3 and a molecular weight of 438.86 g/mol. Its IUPAC name is [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID142493777
Molecular FormulaC20H21ClF2N4O3
Molecular Weight438.86 g/mol
Exact Mass438.13
IUPAC Name[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c(C2CNC(=O)C2)c(F)c1.NC(=O)NC1(c2cccc(Cl)n2)CC1
InChIInChI=1S/C11H11F2NO2.C9H10ClN3O/c1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6;10-7-3-1-2-6(12-7)9(4-5-9)13-8(11)14/h3-4,6H,2,5H2,1H3,(H,14,15);1-3H,4-5H2,(H3,11,13,14)
InChIKeyKXRABDKKIAXWPU-UHFFFAOYSA-N
XLogP2.97
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.97
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-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 150383223
(4R)-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;1-methyl-3-[1-(6-methyl-1,3-benzoxazol-2-yl)cyclopropyl]urea
CID 160899447
1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493736
4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one;formamide;N-methylpyrazin-2-amine
CID 144851547
1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151940418
1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493844
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 154944493
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151609394
[1-(8-methoxyquinolin-2-yl)cyclopropyl]urea
CID 142493809
[2-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1-(4-methoxy-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493839
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 146967670

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 142493777) is [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1cc(F)c(C2CNC(=O)C2)c(F)c1.NC(=O)NC1(c2cccc(Cl)n2)CC1.
What is the InChIKey of [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is KXRABDKKIAXWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2.C9H10ClN3O/c1-16-7-3-8(12)11(9(13)4-7)6-2-10(15)14-5-6;10-7-3-1-2-6(12-7)9(4-5-9)13-8(11)14/h3-4,6H,2,5H2,1H3,(H,14,15);1-3H,4-5H2,(H3,11,13,14).
What are the key properties of [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 438.86 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 142493777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).