(3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C62H83BClF3N12O6 — CID 167665759

About (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167665759) has the molecular formula C62H83BClF3N12O6 and a molecular weight of 1195.68 g/mol. Its IUPAC name is (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167665759
• Molecular Formula: C62H83BClF3N12O6
• Molecular Weight: 1195.68 g/mol
• Exact Mass: 1194.63
• IUPAC Name: (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C/N=C/C(=C(C)N)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(N4CCOCC4)c3)c2)C1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C28H35F3N6O2.C23H29ClN4O2.C11H19BN2O2/c1-18-4-5-22(34-27(38)37-7-6-20(17-37)15-28(29,30)31)14-23(18)21-12-25(24(16-33-3)19(2)32)35-26(13-21)36-8-10-39-11-9-36;1-3-17-6-7-28(15-17)23(29)25-19-5-4-16(2)20(14-19)18-12-21(24)26-22(13-18)27-8-10-30-11-9-27;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h4-5,12-14,16,20H,6-11,15,17,32H2,1-3H3,(H,34,38);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,29);7H,1-6H3/b24-19?,33-16+;;/t20-;17-;/m01./s1
• InChIKey: VATKRNAQNJDEQA-WEZNKSTGSA-N
• XLogP: 10.93
• TPSA: 190.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.68
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167665759) is (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C/N=C/C(=C(C)N)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(N4CCOCC4)c3)c2)C1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is VATKRNAQNJDEQA-WEZNKSTGSA-N. The full InChI is InChI=1S/C28H35F3N6O2.C23H29ClN4O2.C11H19BN2O2/c1-18-4-5-22(34-27(38)37-7-6-20(17-37)15-28(29,30)31)14-23(18)21-12-25(24(16-33-3)19(2)32)35-26(13-21)36-8-10-39-11-9-36;1-3-17-6-7-28(15-17)23(29)25-19-5-4-16(2)20(14-19)18-12-21(24)26-22(13-18)27-8-10-30-11-9-27;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h4-5,12-14,16,20H,6-11,15,17,32H2,1-3H3,(H,34,38);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,29);7H,1-6H3/b24-19?,33-16+;;/t20-;17-;/m01./s1.

What are the key properties of (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1195.68 g/mol, XLogP of 10.93, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(3-amino-1-methyliminobut-2-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167665759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).