N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C27H23FN8OS — CID 137055702

IUPACN-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23FN8OS/c1-27(2,3)10-22(37)32-15-8-14(11-29-12-15)18-9-17-19(13-31-18)35-36-24(17)26-33-23-16(6-7-30-25(23)34-26)20-4-5-21(28)38-20/h4-9,11-13H,10H2,1-3H3,(H,32,37)(H,35,36)(H,30,33,34)
InChIKeyZKZGDZBOXZOKMH-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.20
Rot. Bonds5

About N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137055702) has the molecular formula C27H23FN8OS and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID137055702
Molecular FormulaC27H23FN8OS
Molecular Weight526.60 g/mol
Exact Mass526.17
IUPAC NameN-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C27H23FN8OS/c1-27(2,3)10-22(37)32-15-8-14(11-29-12-15)18-9-17-19(13-31-18)35-36-24(17)26-33-23-16(6-7-30-25(23)34-26)20-4-5-21(28)38-20/h4-9,11-13H,10H2,1-3H3,(H,32,37)(H,35,36)(H,30,33,34)
InChIKeyZKZGDZBOXZOKMH-UHFFFAOYSA-N
XLogP6.20
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]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-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137055702) is N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is ZKZGDZBOXZOKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8OS/c1-27(2,3)10-22(37)32-15-8-14(11-29-12-15)18-9-17-19(13-31-18)35-36-24(17)26-33-23-16(6-7-30-25(23)34-26)20-4-5-21(28)38-20/h4-9,11-13H,10H2,1-3H3,(H,32,37)(H,35,36)(H,30,33,34).
What are the key properties of N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 526.60 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137055702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).