N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine

C19H18FN5O2S — CID 155557330

IUPACN-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine
SMILESCn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1
InChIInChI=1S/C19H18FN5O2S/c1-25-11-13(10-22-25)19-16-8-15(4-5-17(16)23-24-19)21-9-12-7-14(20)3-6-18(12)28(2,26)27/h3-8,10-11,21H,9H2,1-2H3,(H,23,24)
InChIKeyVXKMMMZVPVHQBU-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.12
Rot. Bonds5

About N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine

N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine (PubChem CID 155557330) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine
PubChem CID155557330
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine
SMILESCn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1
InChIInChI=1S/C19H18FN5O2S/c1-25-11-13(10-22-25)19-16-8-15(4-5-17(16)23-24-19)21-9-12-7-14(20)3-6-18(12)28(2,26)27/h3-8,10-11,21H,9H2,1-2H3,(H,23,24)
InChIKeyVXKMMMZVPVHQBU-UHFFFAOYSA-N
XLogP3.12
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine?
The IUPAC name of N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine (CID 155557330) is N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine.
What is the SMILES notation for N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine?
The canonical SMILES for N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine is Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1.
What is the InChIKey of N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine?
The InChIKey is VXKMMMZVPVHQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-25-11-13(10-22-25)19-16-8-15(4-5-17(16)23-24-19)21-9-12-7-14(20)3-6-18(12)28(2,26)27/h3-8,10-11,21H,9H2,1-2H3,(H,23,24).
What are the key properties of N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine?
N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine has a molecular weight of 399.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylsulfonylphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1H-indazol-5-amine is sourced from PubChem (CID 155557330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).