1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C26H26ClFN6O3 — CID 122620657

IUPAC1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3F)cn2)CCN1C(=O)CO
InChIInChI=1S/C26H26ClFN6O3/c1-16-13-32(9-10-33(16)22(36)15-35)26-29-11-18(12-30-26)19-7-8-20-24(23(19)28)34(31(2)25(20)37)14-17-5-3-4-6-21(17)27/h3-8,11-12,16,35H,9-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyJCZKHMMYHDCWCP-MRXNPFEDSA-N
MW524.98 g/mol
LogP2.67
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620657) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID122620657
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC Name1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3F)cn2)CCN1C(=O)CO
InChIInChI=1S/C26H26ClFN6O3/c1-16-13-32(9-10-33(16)22(36)15-35)26-29-11-18(12-30-26)19-7-8-20-24(23(19)28)34(31(2)25(20)37)14-17-5-3-4-6-21(17)27/h3-8,11-12,16,35H,9-10,13-15H2,1-2H3/t16-/m1/s1
InChIKeyJCZKHMMYHDCWCP-MRXNPFEDSA-N
XLogP2.67
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620657) is 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5Cl)c4c3F)cn2)CCN1C(=O)CO.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is JCZKHMMYHDCWCP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-16-13-32(9-10-33(16)22(36)15-35)26-29-11-18(12-30-26)19-7-8-20-24(23(19)28)34(31(2)25(20)37)14-17-5-3-4-6-21(17)27/h3-8,11-12,16,35H,9-10,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 524.98 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-7-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).