N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide

C22H23F5N6O2 — CID 163234994

IUPACN-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)nn(C)c3n2)CC1
InChIInChI=1S/C22H23F5N6O2/c1-10(2)20(35)29-11-4-6-33(7-5-11)21-28-9-13-17(31-32(3)19(13)30-21)12-8-14(22(25,26)27)16(24)18(34)15(12)23/h8-11,34H,4-7H2,1-3H3,(H,29,35)
InChIKeyNCVTXZYHSVCFOL-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.77
Rot. Bonds4

About N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide

N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 163234994) has the molecular formula C22H23F5N6O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide
PubChem CID163234994
Molecular FormulaC22H23F5N6O2
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC NameN-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)nn(C)c3n2)CC1
InChIInChI=1S/C22H23F5N6O2/c1-10(2)20(35)29-11-4-6-33(7-5-11)21-28-9-13-17(31-32(3)19(13)30-21)12-8-14(22(25,26)27)16(24)18(34)15(12)23/h8-11,34H,4-7H2,1-3H3,(H,29,35)
InChIKeyNCVTXZYHSVCFOL-UHFFFAOYSA-N
XLogP3.77
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235095
7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
CID 163234892
1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 163234770
2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 167518556
3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235097
3-[6-(3-cyclohexylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235089
2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211674
3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518615
2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 163235046
2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211641
3-[6-[cyclopropyl(methyl)amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163234804
2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
CID 169211538

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide (CID 163234994) is N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCN(c2ncc3c(-c4cc(C(F)(F)F)c(F)c(O)c4F)nn(C)c3n2)CC1.
What is the InChIKey of N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide?
The InChIKey is NCVTXZYHSVCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O2/c1-10(2)20(35)29-11-4-6-33(7-5-11)21-28-9-13-17(31-32(3)19(13)30-21)12-8-14(22(25,26)27)16(24)18(34)15(12)23/h8-11,34H,4-7H2,1-3H3,(H,29,35).
What are the key properties of N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide?
N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 498.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 163234994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).