1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C22H21ClFN5O2 — CID 134379590

IUPAC1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(N)ccc1Cl
InChIInChI=1S/C22H21ClFN5O2/c1-22(2,31)21-26-9-13(10-27-21)15-8-19-16(7-18(15)24)20(30)28(3)29(19)11-12-6-14(25)4-5-17(12)23/h4-10,31H,11,25H2,1-3H3
InChIKeyYSLDXWXUJKHBOP-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.45
Rot. Bonds4

About 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 134379590) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID134379590
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(N)ccc1Cl
InChIInChI=1S/C22H21ClFN5O2/c1-22(2,31)21-26-9-13(10-27-21)15-8-19-16(7-18(15)24)20(30)28(3)29(19)11-12-6-14(25)4-5-17(12)23/h4-10,31H,11,25H2,1-3H3
InChIKeyYSLDXWXUJKHBOP-UHFFFAOYSA-N
XLogP3.45
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 134379590) is 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(N)ccc1Cl.
What is the InChIKey of 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is YSLDXWXUJKHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-22(2,31)21-26-9-13(10-27-21)15-8-19-16(7-18(15)24)20(30)28(3)29(19)11-12-6-14(25)4-5-17(12)23/h4-10,31H,11,25H2,1-3H3.
What are the key properties of 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 441.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-chlorophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 134379590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).