6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one

C33H33F2N5O2 — CID 122620747

IUPAC6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(C5(C)CCN(Cc6ccccc6)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C33H33F2N5O2/c1-22-9-12-29(42-32(34)35)25(15-22)20-40-28-16-24(10-11-27(28)30(41)38(40)3)26-17-36-31(37-18-26)33(2)13-14-39(21-33)19-23-7-5-4-6-8-23/h4-12,15-18,32H,13-14,19-21H2,1-3H3
InChIKeyJOMIEXXCUMIHJF-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.92
Rot. Bonds8

About 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one

6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620747) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one
PubChem CID122620747
Molecular FormulaC33H33F2N5O2
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(C5(C)CCN(Cc6ccccc6)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C33H33F2N5O2/c1-22-9-12-29(42-32(34)35)25(15-22)20-40-28-16-24(10-11-27(28)30(41)38(40)3)26-17-36-31(37-18-26)33(2)13-14-39(21-33)19-23-7-5-4-6-8-23/h4-12,15-18,32H,13-14,19-21H2,1-3H3
InChIKeyJOMIEXXCUMIHJF-UHFFFAOYSA-N
XLogP5.92
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one (CID 122620747) is 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(C5(C)CCN(Cc6ccccc6)C5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one?
The InChIKey is JOMIEXXCUMIHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-22-9-12-29(42-32(34)35)25(15-22)20-40-28-16-24(10-11-27(28)30(41)38(40)3)26-17-36-31(37-18-26)33(2)13-14-39(21-33)19-23-7-5-4-6-8-23/h4-12,15-18,32H,13-14,19-21H2,1-3H3.
What are the key properties of 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one?
6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one has a molecular weight of 569.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).