(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

C55H58F6N12O9 — CID 162223036

About (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (PubChem CID 162223036) has the molecular formula C55H58F6N12O9 and a molecular weight of 1145.13 g/mol. Its IUPAC name is (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).

Molecular Properties

• Compound Name: (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
• PubChem CID: 162223036
• Molecular Formula: C55H58F6N12O9
• Molecular Weight: 1145.13 g/mol
• Exact Mass: 1144.44
• IUPAC Name: (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
• SMILES: C[C@H]1Cn2ncc(C(=O)C[C@H]3CCOC3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)C[C@H]3CCOC3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/2C20H22F2N4O3.C15H14F2N4O3/c2*1-12-9-26-18(15(8-23-26)19(27)6-13-4-5-29-11-13)10-25(12)20(28)24-14-2-3-16(21)17(22)7-14;1-8-6-21-13(10(5-18-21)14(22)23)7-20(8)15(24)19-9-2-3-11(16)12(17)4-9/h2*2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,24,28);2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)/t2*12-,13+;8-/m000/s1
• InChIKey: ZUJRHEBLVIIAAS-UMJGDJQPSA-N
• XLogP: 8.71
• TPSA: 240.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.13
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The IUPAC name of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (CID 162223036) is (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).

What is the SMILES notation for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The canonical SMILES for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is C[C@H]1Cn2ncc(C(=O)C[C@H]3CCOC3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)C[C@H]3CCOC3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

The InChIKey is ZUJRHEBLVIIAAS-UMJGDJQPSA-N. The full InChI is InChI=1S/2C20H22F2N4O3.C15H14F2N4O3/c2*1-12-9-26-18(15(8-23-26)19(27)6-13-4-5-29-11-13)10-25(12)20(28)24-14-2-3-16(21)17(22)7-14;1-8-6-21-13(10(5-18-21)14(22)23)7-20(8)15(24)19-9-2-3-11(16)12(17)4-9/h2*2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,24,28);2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)/t2*12-,13+;8-/m000/s1.

What are the key properties of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?

(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) has a molecular weight of 1145.13 g/mol, XLogP of 8.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is sourced from PubChem (CID 162223036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).