tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C93H119BClF9N14O10 — CID 164967540

About tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164967540) has the molecular formula C93H119BClF9N14O10 and a molecular weight of 1810.31 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164967540
• Molecular Formula: C93H119BClF9N14O10
• Molecular Weight: 1810.31 g/mol
• Exact Mass: 1808.89
• IUPAC Name: tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: CC1(C)OB(C2=CCCC2)OC1(C)C.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CCNC2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C32H40F3N5O4.C27H34F3N5O2.C23H26ClF3N4O2.C11H19BO2/c1-21-5-6-25(36-29(41)39-9-7-22(19-39)18-32(33,34)35)17-26(21)24-15-27(37-28(16-24)38-11-13-43-14-12-38)23-8-10-40(20-23)30(42)44-31(2,3)4;1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34;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;1-10(2)11(3,4)14-12(13-10)9-7-5-6-8-9/h5-6,8,15-17,22H,7,9-14,18-20H2,1-4H3,(H,36,41);2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);7H,5-6,8H2,1-4H3/t22-;19-,20?;16-;/m000./s1
• InChIKey: CREFXOVUQYKNNL-XEQRMPFLSA-N
• XLogP: 19.19
• TPSA: 233.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.31
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164967540) is tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC1(C)OB(C2=CCCC2)OC1(C)C.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2CCNC2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is CREFXOVUQYKNNL-XEQRMPFLSA-N. The full InChI is InChI=1S/C32H40F3N5O4.C27H34F3N5O2.C23H26ClF3N4O2.C11H19BO2/c1-21-5-6-25(36-29(41)39-9-7-22(19-39)18-32(33,34)35)17-26(21)24-15-27(37-28(16-24)38-11-13-43-14-12-38)23-8-10-40(20-23)30(42)44-31(2,3)4;1-18-2-3-22(32-26(36)35-7-5-19(17-35)15-27(28,29)30)14-23(18)21-12-24(20-4-6-31-16-20)33-25(13-21)34-8-10-37-11-9-34;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;1-10(2)11(3,4)14-12(13-10)9-7-5-6-8-9/h5-6,8,15-17,22H,7,9-14,18-20H2,1-4H3,(H,36,41);2-3,12-14,19-20,31H,4-11,15-17H2,1H3,(H,32,36);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);7H,5-6,8H2,1-4H3/t22-;19-,20?;16-;/m000./s1.

What are the key properties of tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1810.31 g/mol, XLogP of 19.19, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-N-[4-methyl-3-(2-morpholin-4-yl-6-pyrrolidin-3-yl-4-pyridinyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164967540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).