N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C35H29F2N9O — CID 136942879

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C35H29F2N9O/c1-46(2)12-11-39-24-14-21(13-23(36)16-24)26-9-6-10-27-32(26)43-34(42-27)33-29-28(44-45-33)19-40-31(30(29)37)22-15-25(18-38-17-22)41-35(47)20-7-4-3-5-8-20/h3-10,13-19,39H,11-12H2,1-2H3,(H,41,47)(H,42,43)(H,44,45)
InChIKeyOKTXMYCRTUKEAM-UHFFFAOYSA-N
MW629.68 g/mol
LogP6.73
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136942879) has the molecular formula C35H29F2N9O and a molecular weight of 629.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136942879
Molecular FormulaC35H29F2N9O
Molecular Weight629.68 g/mol
Exact Mass629.25
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C35H29F2N9O/c1-46(2)12-11-39-24-14-21(13-23(36)16-24)26-9-6-10-27-32(26)43-34(42-27)33-29-28(44-45-33)19-40-31(30(29)37)22-15-25(18-38-17-22)41-35(47)20-7-4-3-5-8-20/h3-10,13-19,39H,11-12H2,1-2H3,(H,41,47)(H,42,43)(H,44,45)
InChIKeyOKTXMYCRTUKEAM-UHFFFAOYSA-N
XLogP6.73
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136942879) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is OKTXMYCRTUKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N9O/c1-46(2)12-11-39-24-14-21(13-23(36)16-24)26-9-6-10-27-32(26)43-34(42-27)33-29-28(44-45-33)19-40-31(30(29)37)22-15-25(18-38-17-22)41-35(47)20-7-4-3-5-8-20/h3-10,13-19,39H,11-12H2,1-2H3,(H,41,47)(H,42,43)(H,44,45).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 629.68 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136942879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).