benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane

C101H117N19O10 — CID 157480474

About benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane

benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane (PubChem CID 157480474) has the molecular formula C101H117N19O10 and a molecular weight of 1757.17 g/mol. Its IUPAC name is benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane.

Molecular Properties

• Compound Name: benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane
• PubChem CID: 157480474
• Molecular Formula: C101H117N19O10
• Molecular Weight: 1757.17 g/mol
• Exact Mass: 1755.92
• IUPAC Name: benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane
• SMILES: C.C.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(=O)O)C4)c3)nc12.CC1(N=C=O)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.CC1(N=C=O)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.CC1(NC(=O)OCc2ccccc2)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1
• InChI: InChI=1S/C30H33N5O3.2C23H25N5O2.C23H26N4O3.2CH4/c1-29(2,3)26(36)23-16-31-27-25(23)33-24(17-32-27)21-11-8-12-22(15-21)35-14-13-30(4,19-35)34-28(37)38-18-20-9-6-5-7-10-20;2*1-22(2,3)20(30)17-11-24-21-19(17)27-18(12-25-21)15-6-5-7-16(10-15)28-9-8-23(4,13-28)26-14-29;1-22(2,3)19(28)16-11-24-20-18(16)26-17(12-25-20)14-6-5-7-15(10-14)27-9-8-23(4,13-27)21(29)30;;/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,32)(H,34,37);2*5-7,10-12H,8-9,13H2,1-4H3,(H,24,25);5-7,10-12H,8-9,13H2,1-4H3,(H,24,25)(H,29,30);2*1H4
• InChIKey: BWCHMGWLMYGUNC-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 382.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.17
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane?

The IUPAC name of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane (CID 157480474) is benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane.

What is the SMILES notation for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane?

The canonical SMILES for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane is C.C.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(=O)O)C4)c3)nc12.CC1(N=C=O)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.CC1(N=C=O)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.CC1(NC(=O)OCc2ccccc2)CCN(c2cccc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)c2)C1.

What is the InChIKey of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane?

The InChIKey is BWCHMGWLMYGUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3.2C23H25N5O2.C23H26N4O3.2CH4/c1-29(2,3)26(36)23-16-31-27-25(23)33-24(17-32-27)21-11-8-12-22(15-21)35-14-13-30(4,19-35)34-28(37)38-18-20-9-6-5-7-10-20;2*1-22(2,3)20(30)17-11-24-21-19(17)27-18(12-25-21)15-6-5-7-16(10-15)28-9-8-23(4,13-28)26-14-29;1-22(2,3)19(28)16-11-24-20-18(16)26-17(12-25-20)14-6-5-7-15(10-14)27-9-8-23(4,13-27)21(29)30;;/h5-12,15-17H,13-14,18-19H2,1-4H3,(H,31,32)(H,34,37);2*5-7,10-12H,8-9,13H2,1-4H3,(H,24,25);5-7,10-12H,8-9,13H2,1-4H3,(H,24,25)(H,29,30);2*1H4.

What are the key properties of benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane?

benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane has a molecular weight of 1757.17 g/mol, XLogP of 19.49, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidin-3-yl]carbamate;1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylic acid;bis(1-[2-[3-(3-isocyanato-3-methylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one);methane is sourced from PubChem (CID 157480474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).