N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C30H27FN8O3S — CID 137014652

About N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137014652) has the molecular formula C30H27FN8O3S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137014652
• Molecular Formula: C30H27FN8O3S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)c5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H27FN8O3S/c1-3-4-25(40)35-21-12-19(14-33-15-21)16-5-6-24-23(13-16)27(39-38-24)30-36-26-22(7-8-34-29(26)37-30)17-9-18(11-20(31)10-17)28(32)43(2,41)42/h5-15,28H,3-4,32H2,1-2H3,(H,35,40)(H,38,39)(H,34,36,37)
• InChIKey: XUFFUJWCHSDEPJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137014652) is N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)c5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is XUFFUJWCHSDEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3S/c1-3-4-25(40)35-21-12-19(14-33-15-21)16-5-6-24-23(13-16)27(39-38-24)30-36-26-22(7-8-34-29(26)37-30)17-9-18(11-20(31)10-17)28(32)43(2,41)42/h5-15,28H,3-4,32H2,1-2H3,(H,35,40)(H,38,39)(H,34,36,37).

What are the key properties of N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 598.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137014652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).