tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate

C30H33F2N5O5 — CID 122620684

IUPACtert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCn1c(=O)c2ccc(-c3cnc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C30H33F2N5O5/c1-29(2,3)42-28(39)36-13-11-30(40,12-14-36)26-33-16-21(17-34-26)19-9-10-22-23(15-19)37(35(4)25(22)38)18-20-7-5-6-8-24(20)41-27(31)32/h5-10,15-17,27,40H,11-14,18H2,1-4H3
InChIKeyRWHQQDJEHHYLCT-UHFFFAOYSA-N
MW581.62 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 122620684) has the molecular formula C30H33F2N5O5 and a molecular weight of 581.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate
PubChem CID122620684
Molecular FormulaC30H33F2N5O5
Molecular Weight581.62 g/mol
Exact Mass581.24
IUPAC Nametert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate
SMILESCn1c(=O)c2ccc(-c3cnc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C30H33F2N5O5/c1-29(2,3)42-28(39)36-13-11-30(40,12-14-36)26-33-16-21(17-34-26)19-9-10-22-23(15-19)37(35(4)25(22)38)18-20-7-5-6-8-24(20)41-27(31)32/h5-10,15-17,27,40H,11-14,18H2,1-4H3
InChIKeyRWHQQDJEHHYLCT-UHFFFAOYSA-N
XLogP4.67
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 158453808
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620329
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one
CID 122620747
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620922
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
6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620371
1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 159432696
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 160704472
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate (CID 122620684) is tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate is Cn1c(=O)c2ccc(-c3cnc(C4(O)CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is RWHQQDJEHHYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O5/c1-29(2,3)42-28(39)36-13-11-30(40,12-14-36)26-33-16-21(17-34-26)19-9-10-22-23(15-19)37(35(4)25(22)38)18-20-7-5-6-8-24(20)41-27(31)32/h5-10,15-17,27,40H,11-14,18H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 122620684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).