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

C29H19FN8OS — CID 136945427

IUPACN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H19FN8OS/c1-15-7-8-21(40-15)25-24-20(9-10-32-25)35-28(36-24)26-22-23(30)19(14-33-27(22)38-37-26)17-11-18(13-31-12-17)34-29(39)16-5-3-2-4-6-16/h2-14H,1H3,(H,34,39)(H,35,36)(H,33,37,38)
InChIKeyUXPLFMZXVXSCAO-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.39
Rot. Bonds5

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

N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136945427) has the molecular formula C29H19FN8OS and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID136945427
Molecular FormulaC29H19FN8OS
Molecular Weight546.59 g/mol
Exact Mass546.14
IUPAC NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)s1
InChIInChI=1S/C29H19FN8OS/c1-15-7-8-21(40-15)25-24-20(9-10-32-25)35-28(36-24)26-22-23(30)19(14-33-27(22)38-37-26)17-11-18(13-31-12-17)34-29(39)16-5-3-2-4-6-16/h2-14H,1H3,(H,34,39)(H,35,36)(H,33,37,38)
InChIKeyUXPLFMZXVXSCAO-UHFFFAOYSA-N
XLogP6.39
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136945427) is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ncc(-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-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is UXPLFMZXVXSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN8OS/c1-15-7-8-21(40-15)25-24-20(9-10-32-25)35-28(36-24)26-22-23(30)19(14-33-27(22)38-37-26)17-11-18(13-31-12-17)34-29(39)16-5-3-2-4-6-16/h2-14H,1H3,(H,34,39)(H,35,36)(H,33,37,38).
What are the key properties of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 546.59 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136945427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).