N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid

C35H32F3N7O5S — CID 118623611

IUPACN-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31N7O3S.C2HF3O2/c1-42-24-12-8-21(9-13-24)20-40-31-29(30(39-40)36-23-5-4-17-34-19-23)27(16-18-35-31)43-25-14-10-22(11-15-25)32(41)38-33-37-26-6-2-3-7-28(26)44-33;3-2(4,5)1(6)7/h2-3,6-16,18,23,34H,4-5,17,19-20H2,1H3,(H,36,39)(H,37,38,41);(H,6,7)/t23-;/m1./s1
InChIKeyZUCAQBTTXOEYEO-GNAFDRTKSA-N
MW719.75 g/mol
LogP6.94
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid

N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118623611) has the molecular formula C35H32F3N7O5S and a molecular weight of 719.75 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID118623611
Molecular FormulaC35H32F3N7O5S
Molecular Weight719.75 g/mol
Exact Mass719.21
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H31N7O3S.C2HF3O2/c1-42-24-12-8-21(9-13-24)20-40-31-29(30(39-40)36-23-5-4-17-34-19-23)27(16-18-35-31)43-25-14-10-22(11-15-25)32(41)38-33-37-26-6-2-3-7-28(26)44-33;3-2(4,5)1(6)7/h2-3,6-16,18,23,34H,4-5,17,19-20H2,1H3,(H,36,39)(H,37,38,41);(H,6,7)/t23-;/m1./s1
InChIKeyZUCAQBTTXOEYEO-GNAFDRTKSA-N
XLogP6.94
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid (CID 118623611) is N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZUCAQBTTXOEYEO-GNAFDRTKSA-N. The full InChI is InChI=1S/C33H31N7O3S.C2HF3O2/c1-42-24-12-8-21(9-13-24)20-40-31-29(30(39-40)36-23-5-4-17-34-19-23)27(16-18-35-31)43-25-14-10-22(11-15-25)32(41)38-33-37-26-6-2-3-7-28(26)44-33;3-2(4,5)1(6)7/h2-3,6-16,18,23,34H,4-5,17,19-20H2,1H3,(H,36,39)(H,37,38,41);(H,6,7)/t23-;/m1./s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 719.75 g/mol, XLogP of 6.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118623611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).