N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C29H24FN7O2S — CID 136942844

IUPACN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H24FN7O2S/c1-14(2)9-23(39)33-17-10-16(11-31-12-17)26-25(30)24-20(13-32-26)36-37-28(24)29-34-19-6-4-5-18(27(19)35-29)22-8-7-21(40-22)15(3)38/h4-8,10-14H,9H2,1-3H3,(H,33,39)(H,34,35)(H,36,37)
InChIKeyYDABVSXEDJNFDH-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.62
Rot. Bonds7

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 136942844) has the molecular formula C29H24FN7O2S and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID136942844
Molecular FormulaC29H24FN7O2S
Molecular Weight553.62 g/mol
Exact Mass553.17
IUPAC NameN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H24FN7O2S/c1-14(2)9-23(39)33-17-10-16(11-31-12-17)26-25(30)24-20(13-32-26)36-37-28(24)29-34-19-6-4-5-18(27(19)35-29)22-8-7-21(40-22)15(3)38/h4-8,10-14H,9H2,1-3H3,(H,33,39)(H,34,35)(H,36,37)
InChIKeyYDABVSXEDJNFDH-UHFFFAOYSA-N
XLogP6.62
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.62
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-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 136942844) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)C)c6)c(F)c45)nc23)s1.
What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is YDABVSXEDJNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2S/c1-14(2)9-23(39)33-17-10-16(11-31-12-17)26-25(30)24-20(13-32-26)36-37-28(24)29-34-19-6-4-5-18(27(19)35-29)22-8-7-21(40-22)15(3)38/h4-8,10-14H,9H2,1-3H3,(H,33,39)(H,34,35)(H,36,37).
What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 553.62 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 136942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).