1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C₄₈H₄₉FN₁₄O₃ — CID 139556021

About 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139556021) has the molecular formula C₄₈H₄₉FN₁₄O₃ and a molecular weight of 889.01 g/mol. Its IUPAC name is 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• PubChem CID: 139556021
• Molecular Formula: C₄₈H₄₉FN₁₄O₃
• Molecular Weight: 889.01 g/mol
• Exact Mass: 888.41
• IUPAC Name: 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
• SMILES: CNC(=O)N1CCn2c(C3CC3)nc(-c3c(CC(=O)N4CCn5c(C6CC6)nc(-c6ccc7c(c(-c8cnn(C)c8)nn7C)c6F)c5C4)ccc4nc(N5CCOCC5)c(C#N)cc34)c2C1
• InChI: InChI=1S/C48H49FN14O3/c1-51-48(65)61-13-15-63-37(26-61)44(55-47(63)28-6-7-28)39-29(8-10-34-33(39)20-30(22-50)45(53-34)59-16-18-66-19-17-59)21-38(64)60-12-14-62-36(25-60)43(54-46(62)27-4-5-27)32-9-11-35-40(41(32)49)42(56-58(35)3)31-23-52-57(2)24-31/h8-11,20,23-24,27-28H,4-7,12-19,21,25-26H2,1-3H3,(H,51,65)
• InChIKey: SHYWVYCYRZHNTM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 173.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The IUPAC name of 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139556021) is 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

What is the SMILES notation for 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The canonical SMILES for 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CC3)nc(-c3c(CC(=O)N4CCn5c(C6CC6)nc(-c6ccc7c(c(-c8cnn(C)c8)nn7C)c6F)c5C4)ccc4nc(N5CCOCC5)c(C#N)cc34)c2C1.

What is the InChIKey of 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

The InChIKey is SHYWVYCYRZHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49FN14O3/c1-51-48(65)61-13-15-63-37(26-61)44(55-47(63)28-6-7-28)39-29(8-10-34-33(39)20-30(22-50)45(53-34)59-16-18-66-19-17-59)21-38(64)60-12-14-62-36(25-60)43(54-46(62)27-4-5-27)32-9-11-35-40(41(32)49)42(56-58(35)3)31-23-52-57(2)24-31/h8-11,20,23-24,27-28H,4-7,12-19,21,25-26H2,1-3H3,(H,51,65).

What are the key properties of 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?

1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 889.01 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-6-[2-[3-cyclopropyl-1-[4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-2-morpholin-4-ylquinolin-5-yl]-3-cyclopropyl-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139556021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139556021 — identifiers, structure, computed properties (public domain)

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