N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

C21H16F3N7O — CID 135497834

IUPACN-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H16F3N7O/c1-25-7-11-4-12(9-26-8-11)13-5-15-18(30-31-19(15)27-10-13)20-28-16-3-2-14(6-17(16)29-20)32-21(22,23)24/h2-6,8-10,25H,7H2,1H3,(H,28,29)(H,27,30,31)
InChIKeyAJJOCYLKITUOSA-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.18
Rot. Bonds5

About N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine

N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (PubChem CID 135497834) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
PubChem CID135497834
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC NameN-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
SMILESCNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H16F3N7O/c1-25-7-11-4-12(9-26-8-11)13-5-15-18(30-31-19(15)27-10-13)20-28-16-3-2-14(6-17(16)29-20)32-21(22,23)24/h2-6,8-10,25H,7H2,1H3,(H,28,29)(H,27,30,31)
InChIKeyAJJOCYLKITUOSA-UHFFFAOYSA-N
XLogP4.18
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine (CID 135497834) is N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is CNCc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
The InChIKey is AJJOCYLKITUOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c1-25-7-11-4-12(9-26-8-11)13-5-15-18(30-31-19(15)27-10-13)20-28-16-3-2-14(6-17(16)29-20)32-21(22,23)24/h2-6,8-10,25H,7H2,1H3,(H,28,29)(H,27,30,31).
What are the key properties of N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine?
N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine has a molecular weight of 439.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 135497834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).