N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine

C24H22ClN7O3S — CID 58540809

IUPACN-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
SMILESCS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Nc4ccn(CCN)n4)n[nH]c23)cc1
InChIInChI=1S/C24H22ClN7O3S/c1-36(33,34)17-6-4-16(5-7-17)35-20-14-15(22-19(25)3-2-10-27-22)13-18-23(20)29-30-24(18)28-21-8-11-32(31-21)12-9-26/h2-8,10-11,13-14H,9,12,26H2,1H3,(H2,28,29,30,31)
InChIKeySDTUIONDPDUZCV-UHFFFAOYSA-N
MW524.01 g/mol
LogP4.37
Rot. Bonds8

About N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine

N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine (PubChem CID 58540809) has the molecular formula C24H22ClN7O3S and a molecular weight of 524.01 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
PubChem CID58540809
Molecular FormulaC24H22ClN7O3S
Molecular Weight524.01 g/mol
Exact Mass523.12
IUPAC NameN-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
SMILESCS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Nc4ccn(CCN)n4)n[nH]c23)cc1
InChIInChI=1S/C24H22ClN7O3S/c1-36(33,34)17-6-4-16(5-7-17)35-20-14-15(22-19(25)3-2-10-27-22)13-18-23(20)29-30-24(18)28-21-8-11-32(31-21)12-9-26/h2-8,10-11,13-14H,9,12,26H2,1H3,(H2,28,29,30,31)
InChIKeySDTUIONDPDUZCV-UHFFFAOYSA-N
XLogP4.37
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The IUPAC name of N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine (CID 58540809) is N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine.
What is the SMILES notation for N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The canonical SMILES for N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine is CS(=O)(=O)c1ccc(Oc2cc(-c3ncccc3Cl)cc3c(Nc4ccn(CCN)n4)n[nH]c23)cc1.
What is the InChIKey of N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The InChIKey is SDTUIONDPDUZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3S/c1-36(33,34)17-6-4-16(5-7-17)35-20-14-15(22-19(25)3-2-10-27-22)13-18-23(20)29-30-24(18)28-21-8-11-32(31-21)12-9-26/h2-8,10-11,13-14H,9,12,26H2,1H3,(H2,28,29,30,31).
What are the key properties of N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine has a molecular weight of 524.01 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)pyrazol-3-yl]-5-(3-chloro-2-pyridinyl)-7-(4-methylsulfonylphenoxy)-1H-indazol-3-amine is sourced from PubChem (CID 58540809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).