N-[5-[4-fluoro-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

C27H22F2N8OS — CID 137102148

IUPACN-[5-[4-fluoro-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(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C27H22F2N8OS/c1-27(2,3)9-19(38)33-14-8-13(10-30-11-14)22-21(29)20-16(12-32-22)36-37-24(20)26-34-23-15(6-7-31-25(23)35-26)17-4-5-18(28)39-17/h4-8,10-12H,9H2,1-3H3,(H,33,38)(H,36,37)(H,31,34,35)
InChIKeyJGQVICATLXDBCN-UHFFFAOYSA-N
MW544.59 g/mol
LogP6.34
Rot. Bonds5

About N-[5-[4-fluoro-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-[4-fluoro-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 137102148) has the molecular formula C27H22F2N8OS and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[5-[4-fluoro-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-[4-fluoro-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 CID137102148
Molecular FormulaC27H22F2N8OS
Molecular Weight544.59 g/mol
Exact Mass544.16
IUPAC NameN-[5-[4-fluoro-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(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C27H22F2N8OS/c1-27(2,3)9-19(38)33-14-8-13(10-30-11-14)22-21(29)20-16(12-32-22)36-37-24(20)26-34-23-15(6-7-31-25(23)35-26)17-4-5-18(28)39-17/h4-8,10-12H,9H2,1-3H3,(H,33,38)(H,36,37)(H,31,34,35)
InChIKeyJGQVICATLXDBCN-UHFFFAOYSA-N
XLogP6.34
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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 137102148) is N-[5-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1.
What is the InChIKey of N-[5-[4-fluoro-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 JGQVICATLXDBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8OS/c1-27(2,3)9-19(38)33-14-8-13(10-30-11-14)22-21(29)20-16(12-32-22)36-37-24(20)26-34-23-15(6-7-31-25(23)35-26)17-4-5-18(28)39-17/h4-8,10-12H,9H2,1-3H3,(H,33,38)(H,36,37)(H,31,34,35).
What are the key properties of N-[5-[4-fluoro-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-[4-fluoro-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 544.59 g/mol, XLogP of 6.34, 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-[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 137102148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).