2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 165021604) has the molecular formula C62H78BClF6N12O8 and a molecular weight of 1279.63 g/mol. Its IUPAC name is 2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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	165021604
Molecular Formula	C62H78BClF6N12O8
Molecular Weight	1279.63 g/mol
Exact Mass	1278.58
IUPAC Name	2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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(-c2ccnn2CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1
InChI	InChI=1S/C28H33F3N6O3.C20H28BF3N2O3.C14H17ClN4O2/c1-19-2-3-22(33-27(39)36-7-5-20(18-36)17-28(29,30)31)16-23(19)21-14-24(25-4-6-32-37(25)8-11-38)34-26(15-21)35-9-12-40-13-10-35;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;15-11-9-12(13-1-2-16-19(13)3-6-20)17-14(10-11)18-4-7-21-8-5-18/h2-4,6,14-16,20,38H,5,7-13,17-18H2,1H3,(H,33,39);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);1-2,9-10,20H,3-8H2/t20-;14-;/m00./s1
InChIKey	LFYWDBBPXCELMG-KKPMGPPOSA-N
XLogP	10.08
TPSA	209.96 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	14
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.63
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 165021604) is 2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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(-c2ccnn2CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1.

What is the InChIKey of 2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 LFYWDBBPXCELMG-KKPMGPPOSA-N. The full InChI is InChI=1S/C28H33F3N6O3.C20H28BF3N2O3.C14H17ClN4O2/c1-19-2-3-22(33-27(39)36-7-5-20(18-36)17-28(29,30)31)16-23(19)21-14-24(25-4-6-32-37(25)8-11-38)34-26(15-21)35-9-12-40-13-10-35;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;15-11-9-12(13-1-2-16-19(13)3-6-20)17-14(10-11)18-4-7-21-8-5-18/h2-4,6,14-16,20,38H,5,7-13,17-18H2,1H3,(H,33,39);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);1-2,9-10,20H,3-8H2/t20-;14-;/m00./s1.

What are the key properties of 2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 165021604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).