4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide

C62H70BBrF2N8O6 — CID 165054466

IUPAC4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCC#Cc1ncc(-c2cc(NC(=O)c3cc(C(C)C)ncc3F)ccc2C)cc1N1CCOCC1.CC#Cc1ncc(Br)cc1N1CCOCC1.Cc1ccc(NC(=O)c2cc(C(C)C)ncc2F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H29FN4O2.C22H28BFN2O3.C12H13BrN2O/c1-5-6-25-27(33-9-11-35-12-10-33)13-20(16-30-25)22-14-21(8-7-19(22)4)32-28(34)23-15-26(18(2)3)31-17-24(23)29;1-13(2)19-11-16(18(24)12-25-19)20(27)26-15-9-8-14(3)17(10-15)23-28-21(4,5)22(6,7)29-23;1-2-3-11-12(8-10(13)9-14-11)15-4-6-16-7-5-15/h7-8,13-18H,9-12H2,1-4H3,(H,32,34);8-13H,1-7H3,(H,26,27);8-9H,4-7H2,1H3
InChIKeyQEMXOLXQSPKRDL-UHFFFAOYSA-N
MW1152.00 g/mol
LogP11.43
Rot. Bonds10

About 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide

4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide (PubChem CID 165054466) has the molecular formula C62H70BBrF2N8O6 and a molecular weight of 1152.00 g/mol. Its IUPAC name is 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide
PubChem CID165054466
Molecular FormulaC62H70BBrF2N8O6
Molecular Weight1152.00 g/mol
Exact Mass1150.47
IUPAC Name4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCC#Cc1ncc(-c2cc(NC(=O)c3cc(C(C)C)ncc3F)ccc2C)cc1N1CCOCC1.CC#Cc1ncc(Br)cc1N1CCOCC1.Cc1ccc(NC(=O)c2cc(C(C)C)ncc2F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H29FN4O2.C22H28BFN2O3.C12H13BrN2O/c1-5-6-25-27(33-9-11-35-12-10-33)13-20(16-30-25)22-14-21(8-7-19(22)4)32-28(34)23-15-26(18(2)3)31-17-24(23)29;1-13(2)19-11-16(18(24)12-25-19)20(27)26-15-9-8-14(3)17(10-15)23-28-21(4,5)22(6,7)29-23;1-2-3-11-12(8-10(13)9-14-11)15-4-6-16-7-5-15/h7-8,13-18H,9-12H2,1-4H3,(H,32,34);8-13H,1-7H3,(H,26,27);8-9H,4-7H2,1H3
InChIKeyQEMXOLXQSPKRDL-UHFFFAOYSA-N
XLogP11.43
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.00
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide (CID 165054466) is 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide is CC#Cc1ncc(-c2cc(NC(=O)c3cc(C(C)C)ncc3F)ccc2C)cc1N1CCOCC1.CC#Cc1ncc(Br)cc1N1CCOCC1.Cc1ccc(NC(=O)c2cc(C(C)C)ncc2F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide?
The InChIKey is QEMXOLXQSPKRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2.C22H28BFN2O3.C12H13BrN2O/c1-5-6-25-27(33-9-11-35-12-10-33)13-20(16-30-25)22-14-21(8-7-19(22)4)32-28(34)23-15-26(18(2)3)31-17-24(23)29;1-13(2)19-11-16(18(24)12-25-19)20(27)26-15-9-8-14(3)17(10-15)23-28-21(4,5)22(6,7)29-23;1-2-3-11-12(8-10(13)9-14-11)15-4-6-16-7-5-15/h7-8,13-18H,9-12H2,1-4H3,(H,32,34);8-13H,1-7H3,(H,26,27);8-9H,4-7H2,1H3.
What are the key properties of 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide?
4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide has a molecular weight of 1152.00 g/mol, XLogP of 11.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-prop-1-ynyl-3-pyridinyl)morpholine;5-fluoro-N-[4-methyl-3-(5-morpholin-4-yl-6-prop-1-ynyl-3-pyridinyl)phenyl]-2-propan-2-ylpyridine-4-carboxamide;5-fluoro-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 165054466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).