N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

C37H31FN8O2 — CID 139424298

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C37H31FN8O2/c38-26-17-24(19-28(20-26)48-16-15-46-13-4-5-14-46)29-9-6-10-31-33(29)43-36(42-31)35-34-32(44-45-35)12-11-30(41-34)25-18-27(22-39-21-25)40-37(47)23-7-2-1-3-8-23/h1-3,6-12,17-22H,4-5,13-16H2,(H,40,47)(H,42,43)(H,44,45)
InChIKeyKZDVSZGNDBSATL-UHFFFAOYSA-N
MW638.71 g/mol
LogP7.10
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 139424298) has the molecular formula C37H31FN8O2 and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID139424298
Molecular FormulaC37H31FN8O2
Molecular Weight638.71 g/mol
Exact Mass638.26
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C37H31FN8O2/c38-26-17-24(19-28(20-26)48-16-15-46-13-4-5-14-46)29-9-6-10-31-33(29)43-36(42-31)35-34-32(44-45-35)12-11-30(41-34)25-18-27(22-39-21-25)40-37(47)23-7-2-1-3-8-23/h1-3,6-12,17-22H,4-5,13-16H2,(H,40,47)(H,42,43)(H,44,45)
InChIKeyKZDVSZGNDBSATL-UHFFFAOYSA-N
XLogP7.10
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 139424298) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3n2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is KZDVSZGNDBSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN8O2/c38-26-17-24(19-28(20-26)48-16-15-46-13-4-5-14-46)29-9-6-10-31-33(29)43-36(42-31)35-34-32(44-45-35)12-11-30(41-34)25-18-27(22-39-21-25)40-37(47)23-7-2-1-3-8-23/h1-3,6-12,17-22H,4-5,13-16H2,(H,40,47)(H,42,43)(H,44,45).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 638.71 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 139424298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).