2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide

C28H32ClN7O4S — CID 56945847

About 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide

2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide (PubChem CID 56945847) has the molecular formula C28H32ClN7O4S and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide
• PubChem CID: 56945847
• Molecular Formula: C28H32ClN7O4S
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.19
• IUPAC Name: 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide
• SMILES: COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(Cl)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
• InChI: InChI=1S/C28H32ClN7O4S/c1-34(41(3,38)39)23-7-5-4-6-20(23)24-15-21(29)25-16-31-28(33-36(24)25)32-22-9-8-19(14-26(22)40-2)18-10-12-35(13-11-18)17-27(30)37/h4-9,14-16,18H,10-13,17H2,1-3H3,(H2,30,37)(H,32,33)
• InChIKey: FWFBPWPSNFCBOI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide (CID 56945847) is 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide is COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(Cl)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.

What is the InChIKey of 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide?

The InChIKey is FWFBPWPSNFCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4S/c1-34(41(3,38)39)23-7-5-4-6-20(23)24-15-21(29)25-16-31-28(33-36(24)25)32-22-9-8-19(14-26(22)40-2)18-10-12-35(13-11-18)17-27(30)37/h4-9,14-16,18H,10-13,17H2,1-3H3,(H2,30,37)(H,32,33).

What are the key properties of 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide?

2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide has a molecular weight of 598.13 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 56945847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).