3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid

C22H22ClFN4O3 — CID 146423340

IUPAC3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(-c2cnn(C)c2)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C22H22ClFN4O3/c1-3-13(9-21(29)30)14-4-6-17(15-11-25-28(2)12-15)20(8-14)27-22(31)26-19-7-5-16(23)10-18(19)24/h4-8,10-13H,3,9H2,1-2H3,(H,29,30)(H2,26,27,31)
InChIKeyRQVVONSMHICVTG-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.49
Rot. Bonds7

About 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid

3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid (PubChem CID 146423340) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid
PubChem CID146423340
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(-c2cnn(C)c2)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C22H22ClFN4O3/c1-3-13(9-21(29)30)14-4-6-17(15-11-25-28(2)12-15)20(8-14)27-22(31)26-19-7-5-16(23)10-18(19)24/h4-8,10-13H,3,9H2,1-2H3,(H,29,30)(H2,26,27,31)
InChIKeyRQVVONSMHICVTG-UHFFFAOYSA-N
XLogP5.49
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid?
The IUPAC name of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid (CID 146423340) is 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(-c2cnn(C)c2)c(NC(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid?
The InChIKey is RQVVONSMHICVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-3-13(9-21(29)30)14-4-6-17(15-11-25-28(2)12-15)20(8-14)27-22(31)26-19-7-5-16(23)10-18(19)24/h4-8,10-13H,3,9H2,1-2H3,(H,29,30)(H2,26,27,31).
What are the key properties of 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid?
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid has a molecular weight of 444.89 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-(1-methylpyrazol-4-yl)phenyl]pentanoic acid is sourced from PubChem (CID 146423340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).