(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C60H80BClN12O6 — CID 164954000

About (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164954000) has the molecular formula C60H80BClN12O6 and a molecular weight of 1111.64 g/mol. Its IUPAC name is (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 164954000
• Molecular Formula: C60H80BClN12O6
• Molecular Weight: 1111.64 g/mol
• Exact Mass: 1110.61
• IUPAC Name: (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnn(C)c4)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(N4CCOCC4)c3)c2)C1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C27H34N6O2.C23H29ClN4O2.C10H17BN2O2/c1-4-20-7-8-33(17-20)27(34)29-23-6-5-19(2)24(15-23)21-13-25(22-16-28-31(3)18-22)30-26(14-21)32-9-11-35-12-10-32;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h5-6,13-16,18,20H,4,7-12,17H2,1-3H3,(H,29,34);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,29);6-7H,1-5H3/t20-;17-;/m11./s1
• InChIKey: AXQYRUHHPTZGMP-XHPJQJEWSA-N
• XLogP: 10.09
• TPSA: 169.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.64
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164954000) is (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnn(C)c4)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(Cl)nc(N4CCOCC4)c3)c2)C1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is AXQYRUHHPTZGMP-XHPJQJEWSA-N. The full InChI is InChI=1S/C27H34N6O2.C23H29ClN4O2.C10H17BN2O2/c1-4-20-7-8-33(17-20)27(34)29-23-6-5-19(2)24(15-23)21-13-25(22-16-28-31(3)18-22)30-26(14-21)32-9-11-35-12-10-32;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;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h5-6,13-16,18,20H,4,7-12,17H2,1-3H3,(H,29,34);4-5,12-14,17H,3,6-11,15H2,1-2H3,(H,25,29);6-7H,1-5H3/t20-;17-;/m11./s1.

What are the key properties of (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1111.64 g/mol, XLogP of 10.09, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3R)-3-ethyl-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164954000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).