1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C20H20ClFN4O3 — CID 150383223

IUPAC1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(Cl)n3)CC2)c(F)c1
InChIInChI=1S/C20H20ClFN4O3/c1-29-11-5-6-12(14(22)9-11)13-10-23-18(27)17(13)25-19(28)26-20(7-8-20)15-3-2-4-16(21)24-15/h2-6,9,13,17H,7-8,10H2,1H3,(H,23,27)(H2,25,26,28)/t13-,17-/m0/s1
InChIKeyHADZSZKVMZZIBQ-GUYCJALGSA-N
MW418.86 g/mol
LogP2.45
Rot. Bonds5

About 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 150383223) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID150383223
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(Cl)n3)CC2)c(F)c1
InChIInChI=1S/C20H20ClFN4O3/c1-29-11-5-6-12(14(22)9-11)13-10-23-18(27)17(13)25-19(28)26-20(7-8-20)15-3-2-4-16(21)24-15/h2-6,9,13,17H,7-8,10H2,1H3,(H,23,27)(H2,25,26,28)/t13-,17-/m0/s1
InChIKeyHADZSZKVMZZIBQ-GUYCJALGSA-N
XLogP2.45
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.45
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-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493736
1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 146967670
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-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
[1-(6-chloro-2-pyridinyl)cyclopropyl]urea;4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 142493777
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
CID 142493861
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493824
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
CID 142493731
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)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 154944493
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-(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-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 150383223) is 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(Cl)n3)CC2)c(F)c1.
What is the InChIKey of 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is HADZSZKVMZZIBQ-GUYCJALGSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-29-11-5-6-12(14(22)9-11)13-10-23-18(27)17(13)25-19(28)26-20(7-8-20)15-3-2-4-16(21)24-15/h2-6,9,13,17H,7-8,10H2,1H3,(H,23,27)(H2,25,26,28)/t13-,17-/m0/s1.
What are the key properties of 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 418.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 150383223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).