N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide

C71H85F3N12O13S2 — CID 158503045

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 158503045) has the molecular formula C71H85F3N12O13S2 and a molecular weight of 1435.66 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide
• PubChem CID: 158503045
• Molecular Formula: C71H85F3N12O13S2
• Molecular Weight: 1435.66 g/mol
• Exact Mass: 1434.58
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide
• SMILES: C=C(C)N1C[C@@H]2C(NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(C)c4)c(C)n3C)[C@@H]2C1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3[C@H]4CN(S(C)(=O)=O)C[C@@H]34)n(C)c2C)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F
• InChI: InChI=1S/C25H29FN4O3.C23H27FN4O5S.C23H29FN4O5S/c1-12(2)30-10-17-18(11-30)21(17)28-25(33)23(31)22-14(4)20(15(5)29(22)6)24(32)27-16-7-8-19(26)13(3)9-16;1-11-8-14(6-7-17(11)24)25-22(30)18-12(2)20(27(4)13(18)3)21(29)23(31)26-19-15-9-28(10-16(15)19)34(5,32)33;1-13-11-16(8-9-18(13)24)25-22(30)19-14(2)20(27(4)15(19)3)21(29)23(31)26-17-7-6-10-28(12-17)34(5,32)33/h7-9,17-18,21H,1,10-11H2,2-6H3,(H,27,32)(H,28,33);6-8,15-16,19H,9-10H2,1-5H3,(H,25,30)(H,26,31);8-9,11,17H,6-7,10,12H2,1-5H3,(H,25,30)(H,26,31)/t17-,18+,21?;15-,16+,19?;17-/m..0/s1
• InChIKey: HKDBMEFGGFXFHQ-HSDKJFSISA-N
• XLogP: 6.70
• TPSA: 318.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide (CID 158503045) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide is C=C(C)N1C[C@@H]2C(NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(C)c4)c(C)n3C)[C@@H]2C1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3[C@H]4CN(S(C)(=O)=O)C[C@@H]34)n(C)c2C)ccc1F.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide?

The InChIKey is HKDBMEFGGFXFHQ-HSDKJFSISA-N. The full InChI is InChI=1S/C25H29FN4O3.C23H27FN4O5S.C23H29FN4O5S/c1-12(2)30-10-17-18(11-30)21(17)28-25(33)23(31)22-14(4)20(15(5)29(22)6)24(32)27-16-7-8-19(26)13(3)9-16;1-11-8-14(6-7-17(11)24)25-22(30)18-12(2)20(27(4)13(18)3)21(29)23(31)26-19-15-9-28(10-16(15)19)34(5,32)33;1-13-11-16(8-9-18(13)24)25-22(30)19-14(2)20(27(4)15(19)3)21(29)23(31)26-17-7-6-10-28(12-17)34(5,32)33/h7-9,17-18,21H,1,10-11H2,2-6H3,(H,27,32)(H,28,33);6-8,15-16,19H,9-10H2,1-5H3,(H,25,30)(H,26,31);8-9,11,17H,6-7,10,12H2,1-5H3,(H,25,30)(H,26,31)/t17-,18+,21?;15-,16+,19?;17-/m..0/s1.

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 1435.66 g/mol, XLogP of 6.70, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1R,5S)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(1R,5S)-3-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158503045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).