1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one

C29H32F2N6O6 — CID 134382298

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)[C@H](O)CC(O)O
InChIInChI=1S/C29H32F2N6O6/c1-17-15-35(9-10-36(17)27(42)23(38)12-25(39)40)29-32-13-20(14-33-29)18-7-8-21-22(11-18)37(34(2)26(21)41)16-19-5-3-4-6-24(19)43-28(30)31/h3-8,11,13-14,17,23,25,28,38-40H,9-10,12,15-16H2,1-2H3/t17-,23-/m1/s1
InChIKeyGWENVCDICQHIPK-UZUQRXQVSA-N
MW598.61 g/mol
LogP1.55
Rot. Bonds9

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one (PubChem CID 134382298) has the molecular formula C29H32F2N6O6 and a molecular weight of 598.61 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
PubChem CID134382298
Molecular FormulaC29H32F2N6O6
Molecular Weight598.61 g/mol
Exact Mass598.24
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)[C@H](O)CC(O)O
InChIInChI=1S/C29H32F2N6O6/c1-17-15-35(9-10-36(17)27(42)23(38)12-25(39)40)29-32-13-20(14-33-29)18-7-8-21-22(11-18)37(34(2)26(21)41)16-19-5-3-4-6-24(19)43-28(30)31/h3-8,11,13-14,17,23,25,28,38-40H,9-10,12,15-16H2,1-2H3/t17-,23-/m1/s1
InChIKeyGWENVCDICQHIPK-UZUQRXQVSA-N
XLogP1.55
TPSA146.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one (CID 134382298) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)[C@H](O)CC(O)O.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one?
The InChIKey is GWENVCDICQHIPK-UZUQRXQVSA-N. The full InChI is InChI=1S/C29H32F2N6O6/c1-17-15-35(9-10-36(17)27(42)23(38)12-25(39)40)29-32-13-20(14-33-29)18-7-8-21-22(11-18)37(34(2)26(21)41)16-19-5-3-4-6-24(19)43-28(30)31/h3-8,11,13-14,17,23,25,28,38-40H,9-10,12,15-16H2,1-2H3/t17-,23-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one has a molecular weight of 598.61 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 134382298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).