tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C70H95BClF3N10O10 — CID 164964171

About tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164964171) has the molecular formula C70H95BClF3N10O10 and a molecular weight of 1339.85 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164964171
• Molecular Formula: C70H95BClF3N10O10
• Molecular Weight: 1339.85 g/mol
• Exact Mass: 1338.70
• IUPAC Name: tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: CC(C#Cc1cc(Cl)cc(N2CCOCC2)n1)NC(=O)OC(C)(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C#CC(C)NC(=O)OC(C)(C)C)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C32H43N5O4.C20H28BF3N2O3.C18H24ClN3O3/c1-7-24-12-13-37(21-24)30(38)35-27-10-8-22(2)28(20-27)25-18-26(34-29(19-25)36-14-16-40-17-15-36)11-9-23(3)33-31(39)41-32(4,5)6;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-13(20-17(23)25-18(2,3)4)5-6-15-11-14(19)12-16(21-15)22-7-9-24-10-8-22/h8,10,18-20,23-24H,7,12-17,21H2,1-6H3,(H,33,39)(H,35,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);11-13H,7-10H2,1-4H3,(H,20,23)/t23?,24-;14-;/m10./s1
• InChIKey: CGBBLAYMURJZAO-JZOIQAPKSA-N
• XLogP: 12.36
• TPSA: 210.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.85
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164964171) is tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC(C#Cc1cc(Cl)cc(N2CCOCC2)n1)NC(=O)OC(C)(C)C.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C#CC(C)NC(=O)OC(C)(C)C)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is CGBBLAYMURJZAO-JZOIQAPKSA-N. The full InChI is InChI=1S/C32H43N5O4.C20H28BF3N2O3.C18H24ClN3O3/c1-7-24-12-13-37(21-24)30(38)35-27-10-8-22(2)28(20-27)25-18-26(34-29(19-25)36-14-16-40-17-15-36)11-9-23(3)33-31(39)41-32(4,5)6;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-13(20-17(23)25-18(2,3)4)5-6-15-11-14(19)12-16(21-15)22-7-9-24-10-8-22/h8,10,18-20,23-24H,7,12-17,21H2,1-6H3,(H,33,39)(H,35,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);11-13H,7-10H2,1-4H3,(H,20,23)/t23?,24-;14-;/m10./s1.

What are the key properties of tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1339.85 g/mol, XLogP of 12.36, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)but-3-yn-2-yl]carbamate;tert-butyl N-[4-[4-[5-[[(3R)-3-ethylpyrrolidine-1-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164964171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).