N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C40H49N9O3 — CID 177222671

About N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222671) has the molecular formula C40H49N9O3 and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222671
• Molecular Formula: C40H49N9O3
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.40
• IUPAC Name: N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)nc2)cnn1C1CCN(C2CC2)CC1
• InChI: InChI=1S/C40H49N9O3/c1-27-34(25-43-49(27)33-15-19-46(20-16-33)32-11-12-32)37(50)44-31-10-9-30(41-24-31)23-42-38(51)35-13-14-36-40(17-4-18-40)47(21-22-48(35)36)26-28-5-7-29(8-6-28)39(52)45(2)3/h5-10,13-14,24-25,32-33H,4,11-12,15-23,26H2,1-3H3,(H,42,51)(H,44,50)
• InChIKey: VDCQMXBDFYSAND-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The IUPAC name of N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222671) is N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ccc4n3CCN(Cc3ccc(C(=O)N(C)C)cc3)C43CCC3)nc2)cnn1C1CCN(C2CC2)CC1.

What is the InChIKey of N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The InChIKey is VDCQMXBDFYSAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O3/c1-27-34(25-43-49(27)33-15-19-46(20-16-33)32-11-12-32)37(50)44-31-10-9-30(41-24-31)23-42-38(51)35-13-14-36-40(17-4-18-40)47(21-22-48(35)36)26-28-5-7-29(8-6-28)39(52)45(2)3/h5-10,13-14,24-25,32-33H,4,11-12,15-23,26H2,1-3H3,(H,42,51)(H,44,50).

What are the key properties of N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 703.89 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).