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

C27H27F3N8O3 — CID 118623166

IUPAC4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCNC(=O)N[C@H]1CCCN(c2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C27H27F3N8O3/c1-2-31-26(40)34-18-4-3-13-38(15-18)24-22-20(10-12-33-23(22)36-37-24)41-19-7-5-16(6-8-19)25(39)35-21-14-17(9-11-32-21)27(28,29)30/h5-12,14,18H,2-4,13,15H2,1H3,(H2,31,34,40)(H,32,35,39)(H,33,36,37)/t18-/m0/s1
InChIKeyRZVQFDNRQIJFHW-SFHVURJKSA-N
MW568.56 g/mol
LogP4.70
Rot. Bonds7

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

4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623166) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623166
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCNC(=O)N[C@H]1CCCN(c2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C27H27F3N8O3/c1-2-31-26(40)34-18-4-3-13-38(15-18)24-22-20(10-12-33-23(22)36-37-24)41-19-7-5-16(6-8-19)25(39)35-21-14-17(9-11-32-21)27(28,29)30/h5-12,14,18H,2-4,13,15H2,1H3,(H2,31,34,40)(H,32,35,39)(H,33,36,37)/t18-/m0/s1
InChIKeyRZVQFDNRQIJFHW-SFHVURJKSA-N
XLogP4.70
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623166) is 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCNC(=O)N[C@H]1CCCN(c2n[nH]c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RZVQFDNRQIJFHW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-2-31-26(40)34-18-4-3-13-38(15-18)24-22-20(10-12-33-23(22)36-37-24)41-19-7-5-16(6-8-19)25(39)35-21-14-17(9-11-32-21)27(28,29)30/h5-12,14,18H,2-4,13,15H2,1H3,(H2,31,34,40)(H,32,35,39)(H,33,36,37)/t18-/m0/s1.
What are the key properties of 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 568.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).