N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C21H25N5O4S2 — CID 164810419

About N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164810419) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 164810419
• Molecular Formula: C21H25N5O4S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.13
• IUPAC Name: N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)n2)C(=O)N(C(C)C2CC2)C3)s1
• InChI: InChI=1S/C21H25N5O4S2/c1-10-18(31-21(22-10)23-12(3)27)16-8-14-9-26(11(2)13-4-5-13)20(28)17(14)19(24-16)25-32(29,30)15-6-7-15/h8,11,13,15H,4-7,9H2,1-3H3,(H,24,25)(H,22,23,27)
• InChIKey: YUMZMDNHDJKMPH-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164810419) is N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)n2)C(=O)N(C(C)C2CC2)C3)s1.

What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is YUMZMDNHDJKMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-10-18(31-21(22-10)23-12(3)27)16-8-14-9-26(11(2)13-4-5-13)20(28)17(14)19(24-16)25-32(29,30)15-6-7-15/h8,11,13,15H,4-7,9H2,1-3H3,(H,24,25)(H,22,23,27).

What are the key properties of N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 475.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164810419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).