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

C19H19ClF2N4O4 — CID 122583015

IUPAC1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c(C2CN(CCO)C(=O)C2NC(=O)Nc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C19H19ClF2N4O4/c1-30-11-6-13(21)16(14(22)7-11)12-9-26(4-5-27)18(28)17(12)25-19(29)24-10-2-3-15(20)23-8-10/h2-3,6-8,12,17,27H,4-5,9H2,1H3,(H2,24,25,29)
InChIKeyPOCSPVLYSJGJSI-UHFFFAOYSA-N
MW440.83 g/mol
LogP2.13
Rot. Bonds6

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

1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122583015) has the molecular formula C19H19ClF2N4O4 and a molecular weight of 440.83 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122583015
Molecular FormulaC19H19ClF2N4O4
Molecular Weight440.83 g/mol
Exact Mass440.11
IUPAC Name1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c(C2CN(CCO)C(=O)C2NC(=O)Nc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C19H19ClF2N4O4/c1-30-11-6-13(21)16(14(22)7-11)12-9-26(4-5-27)18(28)17(12)25-19(29)24-10-2-3-15(20)23-8-10/h2-3,6-8,12,17,27H,4-5,9H2,1H3,(H2,24,25,29)
InChIKeyPOCSPVLYSJGJSI-UHFFFAOYSA-N
XLogP2.13
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea (CID 122583015) is 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c(C2CN(CCO)C(=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)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is POCSPVLYSJGJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O4/c1-30-11-6-13(21)16(14(22)7-11)12-9-26(4-5-27)18(28)17(12)25-19(29)24-10-2-3-15(20)23-8-10/h2-3,6-8,12,17,27H,4-5,9H2,1H3,(H2,24,25,29).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea?
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 440.83 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122583015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).