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

C30H28FN9O3S — CID 137280541

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 137280541) has the molecular formula C30H28FN9O3S and a molecular weight of 613.68 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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 137280541
• Molecular Formula: C30H28FN9O3S
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C30H28FN9O3S/c1-40(2)15-27(41)36-20-9-18(12-33-13-20)24-10-22-26(14-35-24)38-39-29(22)25-11-21-23(37-25)4-5-34-28(21)16-6-17(8-19(31)7-16)30(32)44(3,42)43/h4-14,30,37H,15,32H2,1-3H3,(H,36,41)(H,38,39)
• InChIKey: BWOOIWNRZVRXFO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (CID 137280541) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The InChIKey is BWOOIWNRZVRXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3S/c1-40(2)15-27(41)36-20-9-18(12-33-13-20)24-10-22-26(14-35-24)38-39-29(22)25-11-21-23(37-25)4-5-34-28(21)16-6-17(8-19(31)7-16)30(32)44(3,42)43/h4-14,30,37H,15,32H2,1-3H3,(H,36,41)(H,38,39).

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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 613.68 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 137280541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).