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

C30H20FN7OS — CID 136942829

IUPACN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C30H20FN7OS/c1-16-10-11-23(40-16)20-8-5-9-21-27(20)36-29(35-21)28-24-22(37-38-28)15-33-26(25(24)31)18-12-19(14-32-13-18)34-30(39)17-6-3-2-4-7-17/h2-15H,1H3,(H,34,39)(H,35,36)(H,37,38)
InChIKeyQYSGIQILVVLAIG-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.99
Rot. Bonds5

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

N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136942829) has the molecular formula C30H20FN7OS and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136942829
Molecular FormulaC30H20FN7OS
Molecular Weight545.60 g/mol
Exact Mass545.14
IUPAC NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C30H20FN7OS/c1-16-10-11-23(40-16)20-8-5-9-21-27(20)36-29(35-21)28-24-22(37-38-28)15-33-26(25(24)31)18-12-19(14-32-13-18)34-30(39)17-6-3-2-4-7-17/h2-15H,1H3,(H,34,39)(H,35,36)(H,37,38)
InChIKeyQYSGIQILVVLAIG-UHFFFAOYSA-N
XLogP6.99
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136942829) is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)s1.
What is the InChIKey of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is QYSGIQILVVLAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20FN7OS/c1-16-10-11-23(40-16)20-8-5-9-21-27(20)36-29(35-21)28-24-22(37-38-28)15-33-26(25(24)31)18-12-19(14-32-13-18)34-30(39)17-6-3-2-4-7-17/h2-15H,1H3,(H,34,39)(H,35,36)(H,37,38).
What are the key properties of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 545.60 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136942829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).