N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C32H28FN7O3S — CID 137312843

About N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 137312843) has the molecular formula C32H28FN7O3S and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 137312843
• Molecular Formula: C32H28FN7O3S
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H28FN7O3S/c1-44(42,43)31(34)20-9-19(10-22(33)11-20)29-25-14-28(38-26(25)7-8-36-29)30-24-13-18(5-6-27(24)39-40-30)21-12-23(16-35-15-21)37-32(41)17-3-2-4-17/h5-17,31,38H,2-4,34H2,1H3,(H,37,41)(H,39,40)
• InChIKey: CGFNWKDTGOKYCE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 159.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 137312843) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)cc45)cc23)c1.

What is the InChIKey of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The InChIKey is CGFNWKDTGOKYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3S/c1-44(42,43)31(34)20-9-19(10-22(33)11-20)29-25-14-28(38-26(25)7-8-36-29)30-24-13-18(5-6-27(24)39-40-30)21-12-23(16-35-15-21)37-32(41)17-3-2-4-17/h5-17,31,38H,2-4,34H2,1H3,(H,37,41)(H,39,40).

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 609.69 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137312843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).