N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

C28H24F2N8OS — CID 145038504

About N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 145038504) has the molecular formula C28H24F2N8OS and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 145038504
• Molecular Formula: C28H24F2N8OS
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.18
• IUPAC Name: N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c([nH]4)CC(N)=CC=C5c4ccc(F)s4)c3c2F)c1
• InChI: InChI=1S/C28H24F2N8OS/c1-28(2,3)27(39)34-15-8-13(10-32-11-15)17-12-33-25-21(22(17)30)24(37-38-25)26-35-18-9-14(31)4-5-16(23(18)36-26)19-6-7-20(29)40-19/h4-8,10-12H,9,31H2,1-3H3,(H,34,39)(H,35,36)(H,33,37,38)
• InChIKey: PHQMPWDPXDNIDJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 145038504) is N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c([nH]4)CC(N)=CC=C5c4ccc(F)s4)c3c2F)c1.

What is the InChIKey of N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The InChIKey is PHQMPWDPXDNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8OS/c1-28(2,3)27(39)34-15-8-13(10-32-11-15)17-12-33-25-21(22(17)30)24(37-38-25)26-35-18-9-14(31)4-5-16(23(18)36-26)19-6-7-20(29)40-19/h4-8,10-12H,9,31H2,1-3H3,(H,34,39)(H,35,36)(H,33,37,38).

What are the key properties of N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 558.62 g/mol, XLogP of 5.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-amino-8-(5-fluorothiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-4-fluoro-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 145038504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).