N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline

C22H18ClFN4S — CID 18677158

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline
SMILESCSc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H18ClFN4S/c1-29-22-12-21(15-4-3-11-25-13-15)27-28(22)17-9-7-16(8-10-17)26-14-18-19(23)5-2-6-20(18)24/h2-13,26H,14H2,1H3
InChIKeySUHBCHYTYBPYKQ-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.06
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline

N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline (PubChem CID 18677158) has the molecular formula C22H18ClFN4S and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline
PubChem CID18677158
Molecular FormulaC22H18ClFN4S
Molecular Weight424.93 g/mol
Exact Mass424.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline
SMILESCSc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C22H18ClFN4S/c1-29-22-12-21(15-4-3-11-25-13-15)27-28(22)17-9-7-16(8-10-17)26-14-18-19(23)5-2-6-20(18)24/h2-13,26H,14H2,1H3
InChIKeySUHBCHYTYBPYKQ-UHFFFAOYSA-N
XLogP6.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline (CID 18677158) is N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline is CSc1cc(-c2cccnc2)nn1-c1ccc(NCc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
The InChIKey is SUHBCHYTYBPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4S/c1-29-22-12-21(15-4-3-11-25-13-15)27-28(22)17-9-7-16(8-10-17)26-14-18-19(23)5-2-6-20(18)24/h2-13,26H,14H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline?
N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline has a molecular weight of 424.93 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-(5-methylsulfanyl-3-pyridin-3-ylpyrazol-1-yl)aniline is sourced from PubChem (CID 18677158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).