4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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

4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165020816) has the molecular formula C62H81BClF3N12O6 and a molecular weight of 1193.67 g/mol. Its IUPAC name is 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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	4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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	165020816
Molecular Formula	C62H81BClF3N12O6
Molecular Weight	1193.67 g/mol
Exact Mass	1192.61
IUPAC Name	4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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	CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnn(CC)c4)nc(N4CCOCC4)c3)c2)C1.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1
InChI	InChI=1S/C28H36N6O2.C20H28BF3N2O3.C14H17ClN4O/c1-4-21-8-9-33(18-21)28(35)30-24-7-6-20(3)25(16-24)22-14-26(23-17-29-34(5-2)19-23)31-27(15-22)32-10-12-36-13-11-32;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;1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18/h6-7,14-17,19,21H,4-5,8-13,18H2,1-3H3,(H,30,35);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-10H,2-6H2,1H3/t21-;14-;/m10./s1
InChIKey	LDAQUVBZUUGYMI-SGCYWKPASA-N
XLogP	11.60
TPSA	169.50 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	12
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.67
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165020816) is 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnn(CC)c4)nc(N4CCOCC4)c3)c2)C1.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 LDAQUVBZUUGYMI-SGCYWKPASA-N. The full InChI is InChI=1S/C28H36N6O2.C20H28BF3N2O3.C14H17ClN4O/c1-4-21-8-9-33(18-21)28(35)30-24-7-6-20(3)25(16-24)22-14-26(23-17-29-34(5-2)19-23)31-27(15-22)32-10-12-36-13-11-32;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;1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18/h6-7,14-17,19,21H,4-5,8-13,18H2,1-3H3,(H,30,35);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-10H,2-6H2,1H3/t21-;14-;/m10./s1.

What are the key properties of 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165020816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).