N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C22H26ClFN4O3 — CID 3205082

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN4O3/c1-4-22(2,3)27-20(30)14-28(15-8-9-17(24)16(23)13-15)21(31)11-10-19(29)26-18-7-5-6-12-25-18/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,27,30)(H,25,26,29)
InChIKeyDIPOVBCSEQGZEG-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.93
Rot. Bonds9

About N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205082) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205082
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H26ClFN4O3/c1-4-22(2,3)27-20(30)14-28(15-8-9-17(24)16(23)13-15)21(31)11-10-19(29)26-18-7-5-6-12-25-18/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,27,30)(H,25,26,29)
InChIKeyDIPOVBCSEQGZEG-UHFFFAOYSA-N
XLogP3.93
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R,4R)-N3-(5-chloropyridin-2-yl)-N4-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205082) is N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is DIPOVBCSEQGZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-4-22(2,3)27-20(30)14-28(15-8-9-17(24)16(23)13-15)21(31)11-10-19(29)26-18-7-5-6-12-25-18/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,27,30)(H,25,26,29).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 448.93 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).