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

C21H17F2N7 — CID 135497850

IUPACN-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H17F2N7/c1-2-24-7-11-3-12(9-25-8-11)13-4-14-19(29-30-20(14)26-10-13)21-27-17-5-15(22)16(23)6-18(17)28-21/h3-6,8-10,24H,2,7H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyDPAOHEUWPLGQDY-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.95
Rot. Bonds5

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

N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 135497850) has the molecular formula C21H17F2N7 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID135497850
Molecular FormulaC21H17F2N7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC NameN-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1
InChIInChI=1S/C21H17F2N7/c1-2-24-7-11-3-12(9-25-8-11)13-4-14-19(29-30-20(14)26-10-13)21-27-17-5-15(22)16(23)6-18(17)28-21/h3-6,8-10,24H,2,7H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyDPAOHEUWPLGQDY-UHFFFAOYSA-N
XLogP3.95
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 135497850) is N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cnc3n[nH]c(-c4nc5cc(F)c(F)cc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is DPAOHEUWPLGQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7/c1-2-24-7-11-3-12(9-25-8-11)13-4-14-19(29-30-20(14)26-10-13)21-27-17-5-15(22)16(23)6-18(17)28-21/h3-6,8-10,24H,2,7H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 405.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(5,6-difluoro-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 135497850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).