1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide

C38H44ClF2N9O4 — CID 177222687

About 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide

1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide (PubChem CID 177222687) has the molecular formula C38H44ClF2N9O4 and a molecular weight of 764.28 g/mol. Its IUPAC name is 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide.

Molecular Properties

• Compound Name: 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
• PubChem CID: 177222687
• Molecular Formula: C38H44ClF2N9O4
• Molecular Weight: 764.28 g/mol
• Exact Mass: 763.32
• IUPAC Name: 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(CNC(=O)c3nc(Cl)c4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43COC3)cc2)cnn1C1CCN(CC(F)F)CC1
• InChI: InChI=1S/C38H44ClF2N9O4/c1-24-30(19-43-50(24)29-12-14-47(15-13-29)21-31(40)41)35(51)44-28-10-6-25(7-11-28)18-42-36(52)34-45-33(39)32-38(22-54-23-38)48(16-17-49(32)34)20-26-4-8-27(9-5-26)37(53)46(2)3/h4-11,19,29,31H,12-18,20-23H2,1-3H3,(H,42,52)(H,44,51)
• InChIKey: SXCLHNRTZJXYOV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.28
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?

The IUPAC name of 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide (CID 177222687) is 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide.

What is the SMILES notation for 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?

The canonical SMILES for 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide is Cc1c(C(=O)Nc2ccc(CNC(=O)c3nc(Cl)c4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43COC3)cc2)cnn1C1CCN(CC(F)F)CC1.

What is the InChIKey of 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?

The InChIKey is SXCLHNRTZJXYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF2N9O4/c1-24-30(19-43-50(24)29-12-14-47(15-13-29)21-31(40)41)35(51)44-28-10-6-25(7-11-28)18-42-36(52)34-45-33(39)32-38(22-54-23-38)48(16-17-49(32)34)20-26-4-8-27(9-5-26)37(53)46(2)3/h4-11,19,29,31H,12-18,20-23H2,1-3H3,(H,42,52)(H,44,51).

What are the key properties of 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide?

1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide has a molecular weight of 764.28 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide is sourced from PubChem (CID 177222687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).