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

C29H17F2N7OS — CID 136942802

IUPACN-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C29H17F2N7OS/c30-22-10-9-21(40-22)18-7-4-8-19-26(18)36-28(35-19)27-23-20(37-38-27)14-33-25(24(23)31)16-11-17(13-32-12-16)34-29(39)15-5-2-1-3-6-15/h1-14H,(H,34,39)(H,35,36)(H,37,38)
InChIKeyUVUXTHOSYSVCRS-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.82
Rot. Bonds5

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

N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136942802) has the molecular formula C29H17F2N7OS and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(5-fluorothiophen-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-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136942802
Molecular FormulaC29H17F2N7OS
Molecular Weight549.57 g/mol
Exact Mass549.12
IUPAC NameN-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C29H17F2N7OS/c30-22-10-9-21(40-22)18-7-4-8-19-26(18)36-28(35-19)27-23-20(37-38-27)14-33-25(24(23)31)16-11-17(13-32-12-16)34-29(39)15-5-2-1-3-6-15/h1-14H,(H,34,39)(H,35,36)(H,37,38)
InChIKeyUVUXTHOSYSVCRS-UHFFFAOYSA-N
XLogP6.82
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-fluoro-3-[4-(5-fluorothiophen-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-fluorothiophen-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-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136942802) is N-[5-[4-fluoro-3-[4-(5-fluorothiophen-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-fluorothiophen-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-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)c3c2F)c1)c1ccccc1.
What is the InChIKey of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is UVUXTHOSYSVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F2N7OS/c30-22-10-9-21(40-22)18-7-4-8-19-26(18)36-28(35-19)27-23-20(37-38-27)14-33-25(24(23)31)16-11-17(13-32-12-16)34-29(39)15-5-2-1-3-6-15/h1-14H,(H,34,39)(H,35,36)(H,37,38).
What are the key properties of N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 549.57 g/mol, XLogP of 6.82, 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-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136942802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).