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

C28H25FN8OS — CID 136945432

IUPACN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)c(F)c45)nc23)s1
InChIInChI=1S/C28H25FN8OS/c1-14-5-6-19(39-14)24-23-18(7-8-31-24)34-27(35-23)25-21-22(29)17(13-32-26(21)37-36-25)15-9-16(12-30-11-15)33-20(38)10-28(2,3)4/h5-9,11-13H,10H2,1-4H3,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyVYZIWZDLIUADNI-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.51
Rot. Bonds5

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

N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 136945432) has the molecular formula C28H25FN8OS and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID136945432
Molecular FormulaC28H25FN8OS
Molecular Weight540.63 g/mol
Exact Mass540.19
IUPAC NameN-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)c6)c(F)c45)nc23)s1
InChIInChI=1S/C28H25FN8OS/c1-14-5-6-19(39-14)24-23-18(7-8-31-24)34-27(35-23)25-21-22(29)17(13-32-26(21)37-36-25)15-9-16(12-30-11-15)33-20(38)10-28(2,3)4/h5-9,11-13H,10H2,1-4H3,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyVYZIWZDLIUADNI-UHFFFAOYSA-N
XLogP6.51
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.51
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]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide 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]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 136945432) is N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC(C)(C)C)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]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is VYZIWZDLIUADNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8OS/c1-14-5-6-19(39-14)24-23-18(7-8-31-24)34-27(35-23)25-21-22(29)17(13-32-26(21)37-36-25)15-9-16(12-30-11-15)33-20(38)10-28(2,3)4/h5-9,11-13H,10H2,1-4H3,(H,33,38)(H,34,35)(H,32,36,37).
What are the key properties of N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[5-[4-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 540.63 g/mol, XLogP of 6.51, 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]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136945432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).