N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C30H27FN8O — CID 145036206

About N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145036206) has the molecular formula C30H27FN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145036206
• Molecular Formula: C30H27FN8O
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CC(N)=CC=C5c4cccnc4)c3c2F)c1
• InChI: InChI=1S/C30H27FN8O/c1-16(2)10-25(40)35-20-11-18(14-34-15-20)21-7-8-23-26(27(21)31)29(39-38-23)30-36-24-12-19(32)5-6-22(28(24)37-30)17-4-3-9-33-13-17/h3-9,11,13-16H,10,12,32H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: JECWIVWJYSDYIC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 138.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 145036206) is N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CC(N)=CC=C5c4cccnc4)c3c2F)c1.

What is the InChIKey of N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is JECWIVWJYSDYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O/c1-16(2)10-25(40)35-20-11-18(14-34-15-20)21-7-8-23-26(27(21)31)29(39-38-23)30-36-24-12-19(32)5-6-22(28(24)37-30)17-4-3-9-33-13-17/h3-9,11,13-16H,10,12,32H2,1-2H3,(H,35,40)(H,36,37)(H,38,39).

What are the key properties of N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 534.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(5-amino-8-pyridin-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145036206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).