(3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 — IUPAC name, SMILES, InChIKey & properties

Name: (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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

(3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 165094829) has the molecular formula C58H75BClF3N14O6 and a molecular weight of 1167.59 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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	(3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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	165094829
Molecular Formula	C58H75BClF3N14O6
Molecular Weight	1167.59 g/mol
Exact Mass	1166.57
IUPAC Name	(3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnc(N)[nH]4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1ncc(-c2cc(Cl)cc(N3CCOCC3)n2)[nH]1
InChI	InChI=1S/C26H33N7O2.C20H28BF3N2O3.C12H14ClN5O/c1-3-18-6-7-33(16-18)26(34)29-20-5-4-17(2)21(14-20)19-12-22(23-15-28-25(27)31-23)30-24(13-19)32-8-10-35-11-9-32;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;13-8-5-9(10-7-15-12(14)17-10)16-11(6-8)18-1-3-19-4-2-18/h4-5,12-15,18H,3,6-11,16H2,1-2H3,(H,29,34)(H3,27,28,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-7H,1-4H2,(H3,14,15,17)/t18-;14-;/m10./s1
InChIKey	XHWLNIMJCBOXSN-FUHOWXEXSA-N
XLogP	9.77
TPSA	243.26 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	10
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.59
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 165094829) is (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnc(N)[nH]4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1ncc(-c2cc(Cl)cc(N3CCOCC3)n2)[nH]1.

What is the InChIKey of (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 XHWLNIMJCBOXSN-FUHOWXEXSA-N. The full InChI is InChI=1S/C26H33N7O2.C20H28BF3N2O3.C12H14ClN5O/c1-3-18-6-7-33(16-18)26(34)29-20-5-4-17(2)21(14-20)19-12-22(23-15-28-25(27)31-23)30-24(13-19)32-8-10-35-11-9-32;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;13-8-5-9(10-7-15-12(14)17-10)16-11(6-8)18-1-3-19-4-2-18/h4-5,12-15,18H,3,6-11,16H2,1-2H3,(H,29,34)(H3,27,28,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-7H,1-4H2,(H3,14,15,17)/t18-;14-;/m10./s1.

What are the key properties of (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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?

Where does this data come from?

All data for (3R)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-amine;(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 165094829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).