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

C60H76BClF6N12O6 — CID 167575833

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

(3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167575833) has the molecular formula C60H76BClF6N12O6 and a molecular weight of 1221.60 g/mol. Its IUPAC name is (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167575833
• Molecular Formula: C60H76BClF6N12O6
• Molecular Weight: 1221.60 g/mol
• Exact Mass: 1220.57
• IUPAC Name: (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C/N=C/C(=CN)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C27H33F3N6O2.C23H26ClF3N4O2.C10H17BN2O2/c1-18-3-4-22(33-26(37)36-6-5-19(17-36)14-27(28,29)30)13-23(18)20-11-24(21(15-31)16-32-2)34-25(12-20)35-7-9-38-10-8-35;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-4,11-13,15-16,19H,5-10,14,17,31H2,1-2H3,(H,33,37);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);6-7H,1-5H3/b21-15?,32-16+;;/t19-;16-;/m00./s1
• InChIKey: QEOPSPYNDQLGEV-KQHQRGSNSA-N
• XLogP: 10.77
• TPSA: 190.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.60
LogP ≤ 5	10.77
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-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167575833) is (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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

The canonical SMILES for (3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C/N=C/C(=CN)c1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is QEOPSPYNDQLGEV-KQHQRGSNSA-N. The full InChI is InChI=1S/C27H33F3N6O2.C23H26ClF3N4O2.C10H17BN2O2/c1-18-3-4-22(33-26(37)36-6-5-19(17-36)14-27(28,29)30)13-23(18)20-11-24(21(15-31)16-32-2)34-25(12-20)35-7-9-38-10-8-35;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-4,11-13,15-16,19H,5-10,14,17,31H2,1-2H3,(H,33,37);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);6-7H,1-5H3/b21-15?,32-16+;;/t19-;16-;/m00./s1.

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

(3S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1221.60 g/mol, XLogP of 10.77, 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-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).