2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C48H63F2N11O4 — CID 123855642

About 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 123855642) has the molecular formula C48H63F2N11O4 and a molecular weight of 896.10 g/mol. Its IUPAC name is 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 123855642
• Molecular Formula: C48H63F2N11O4
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.50
• IUPAC Name: 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: CC1CC2CC(C)C(NC(=O)N3CCn4nc(-c5ccc(CC6(C)CC(NC(=O)N7CCN8N=C(c9cccc(F)c9)C(C(N)=O)C8C7)CC(C)(C)N6)c(F)c5)c(C(N)=O)c4C3)C(C1)C2
• InChI: InChI=1S/C48H63F2N11O4/c1-26-15-28-17-27(2)40(32(16-26)18-28)54-46(65)59-12-14-61-37(25-59)39(44(52)63)42(56-61)30-9-10-31(35(50)20-30)21-48(5)23-34(22-47(3,4)57-48)53-45(64)58-11-13-60-36(24-58)38(43(51)62)41(55-60)29-7-6-8-33(49)19-29/h6-10,19-20,26-28,32,34,36,38,40,57H,11-18,21-25H2,1-5H3,(H2,51,62)(H2,52,63)(H,53,64)(H,54,65)
• InChIKey: PHQQSRGNBJCMNC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 196.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 123855642) is 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC1CC2CC(C)C(NC(=O)N3CCn4nc(-c5ccc(CC6(C)CC(NC(=O)N7CCN8N=C(c9cccc(F)c9)C(C(N)=O)C8C7)CC(C)(C)N6)c(F)c5)c(C(N)=O)c4C3)C(C1)C2.

What is the InChIKey of 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is PHQQSRGNBJCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63F2N11O4/c1-26-15-28-17-27(2)40(32(16-26)18-28)54-46(65)59-12-14-61-37(25-59)39(44(52)63)42(56-61)30-9-10-31(35(50)20-30)21-48(5)23-34(22-47(3,4)57-48)53-45(64)58-11-13-60-36(24-58)38(43(51)62)41(55-60)29-7-6-8-33(49)19-29/h6-10,19-20,26-28,32,34,36,38,40,57H,11-18,21-25H2,1-5H3,(H2,51,62)(H2,52,63)(H,53,64)(H,54,65).

What are the key properties of 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 896.10 g/mol, XLogP of 4.96, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[3-carbamoyl-2-(3-fluorophenyl)-3a,4,6,7-tetrahydro-3H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]-2,6,6-trimethylpiperidin-2-yl]methyl]-3-fluorophenyl]-5-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 123855642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).