1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide

C24H25Cl2FN6O2 — CID 162440467

IUPAC1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3cn(-c4c(Cl)cc(F)cc4Cl)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C24H25Cl2FN6O2/c1-31-9-7-17(8-10-31)32(2)24(35)14-3-5-16(6-4-14)29-20-13-33(30-21(20)23(28)34)22-18(25)11-15(27)12-19(22)26/h3-6,11-13,17,29H,7-10H2,1-2H3,(H2,28,34)
InChIKeyWOFQXVAOIPTVTN-UHFFFAOYSA-N
MW519.41 g/mol
LogP4.33
Rot. Bonds6

About 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide

1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide (PubChem CID 162440467) has the molecular formula C24H25Cl2FN6O2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide
PubChem CID162440467
Molecular FormulaC24H25Cl2FN6O2
Molecular Weight519.41 g/mol
Exact Mass518.14
IUPAC Name1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3cn(-c4c(Cl)cc(F)cc4Cl)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C24H25Cl2FN6O2/c1-31-9-7-17(8-10-31)32(2)24(35)14-3-5-16(6-4-14)29-20-13-33(30-21(20)23(28)34)22-18(25)11-15(27)12-19(22)26/h3-6,11-13,17,29H,7-10H2,1-2H3,(H2,28,34)
InChIKeyWOFQXVAOIPTVTN-UHFFFAOYSA-N
XLogP4.33
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide (CID 162440467) is 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide is CN1CCC(N(C)C(=O)c2ccc(Nc3cn(-c4c(Cl)cc(F)cc4Cl)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide?
The InChIKey is WOFQXVAOIPTVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN6O2/c1-31-9-7-17(8-10-31)32(2)24(35)14-3-5-16(6-4-14)29-20-13-33(30-21(20)23(28)34)22-18(25)11-15(27)12-19(22)26/h3-6,11-13,17,29H,7-10H2,1-2H3,(H2,28,34).
What are the key properties of 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide?
1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide has a molecular weight of 519.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-fluorophenyl)-4-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]pyrazole-3-carboxamide is sourced from PubChem (CID 162440467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).