4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O4 — CID 118623292

IUPAC4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1
InChIInChI=1S/C29H28F3N7O4/c1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38)
InChIKeyFADRZRHIDJFKIC-UHFFFAOYSA-N
MW595.58 g/mol
LogP4.86
Rot. Bonds7

About 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623292) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623292
Molecular FormulaC29H28F3N7O4
Molecular Weight595.58 g/mol
Exact Mass595.22
IUPAC Name4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1
InChIInChI=1S/C29H28F3N7O4/c1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38)
InChIKeyFADRZRHIDJFKIC-UHFFFAOYSA-N
XLogP4.86
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623292) is 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCCC(Nc3n[nH]c4nccc(Oc5ccc(C(=O)Nc6cc(C(F)(F)F)ccn6)cc5)c34)C2)COC1.
What is the InChIKey of 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FADRZRHIDJFKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-28(15-42-16-28)27(41)39-12-2-3-19(14-39)35-25-23-21(9-11-34-24(23)37-38-25)43-20-6-4-17(5-7-20)26(40)36-22-13-18(8-10-33-22)29(30,31)32/h4-11,13,19H,2-3,12,14-16H2,1H3,(H,33,36,40)(H2,34,35,37,38).
What are the key properties of 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).