2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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: 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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

2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 165059049) has the molecular formula C56H74BClF6N8O8 and a molecular weight of 1147.51 g/mol. Its IUPAC name is 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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	2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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	165059049
Molecular Formula	C56H74BClF6N8O8
Molecular Weight	1147.51 g/mol
Exact Mass	1146.53
IUPAC Name	2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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	Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCc1cc(Cl)cc(N2CCOCC2)n1
InChI	InChI=1S/C25H31F3N4O3.C20H28BF3N2O3.C11H15ClN2O2/c1-17-2-3-20(30-24(34)32-6-4-18(16-32)15-25(26,27)28)14-22(17)19-12-21(5-9-33)29-23(13-19)31-7-10-35-11-8-31;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;12-9-7-10(1-4-15)13-11(8-9)14-2-5-16-6-3-14/h2-3,12-14,18,33H,4-11,15-16H2,1H3,(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,15H,1-6H2/t18-;14-;/m00./s1
InChIKey	QXCQDAWBPBPFCV-LOSRQRRDSA-N
XLogP	9.44
TPSA	174.32 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.51
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 165059049) is 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCc1cc(Cl)cc(N2CCOCC2)n1.

What is the InChIKey of 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 QXCQDAWBPBPFCV-LOSRQRRDSA-N. The full InChI is InChI=1S/C25H31F3N4O3.C20H28BF3N2O3.C11H15ClN2O2/c1-17-2-3-20(30-24(34)32-6-4-18(16-32)15-25(26,27)28)14-22(17)19-12-21(5-9-33)29-23(13-19)31-7-10-35-11-8-31;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;12-9-7-10(1-4-15)13-11(8-9)14-2-5-16-6-3-14/h2-3,12-14,18,33H,4-11,15-16H2,1H3,(H,30,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,15H,1-6H2/t18-;14-;/m00./s1.

What are the key properties of 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanol;(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 165059049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).