1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

C22H26F3N5O — CID 46953661

IUPAC1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C22H26F3N5O/c1-3-14(2)30-20-19(21(31)28-30)17(12-18(27-20)22(23,24)25)16-6-10-29(11-7-16)13-15-4-8-26-9-5-15/h4-5,8-9,12,14,16H,3,6-7,10-11,13H2,1-2H3,(H,28,31)
InChIKeyNLZHWPBFTMVJNB-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.49
Rot. Bonds5

About 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 46953661) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID46953661
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCC(C)n1[nH]c(=O)c2c(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C22H26F3N5O/c1-3-14(2)30-20-19(21(31)28-30)17(12-18(27-20)22(23,24)25)16-6-10-29(11-7-16)13-15-4-8-26-9-5-15/h4-5,8-9,12,14,16H,3,6-7,10-11,13H2,1-2H3,(H,28,31)
InChIKeyNLZHWPBFTMVJNB-UHFFFAOYSA-N
XLogP4.49
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-butan-2-yl]-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 92585824
1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 95803785
2-methyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136715602
4-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 91410212
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
N-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 154756138
N-(4-ethylphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 46054712
2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazine
CID 95819638
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
N,5-dimethyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 171328091
3-butan-2-yl-1-(pyridin-4-ylmethyl)piperazine
CID 64831721
4-[(4-ethenylpiperidin-1-yl)methyl]pyridine
CID 142137767

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (CID 46953661) is 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is CCC(C)n1[nH]c(=O)c2c(C3CCN(Cc4ccncc4)CC3)cc(C(F)(F)F)nc21.
What is the InChIKey of 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NLZHWPBFTMVJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-3-14(2)30-20-19(21(31)28-30)17(12-18(27-20)22(23,24)25)16-6-10-29(11-7-16)13-15-4-8-26-9-5-15/h4-5,8-9,12,14,16H,3,6-7,10-11,13H2,1-2H3,(H,28,31).
What are the key properties of 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 433.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 46953661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).