4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C48H44BrF2N7O3 — CID 162037497

IUPAC4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1.CON(C)C(=O)c1cc(Br)ccn1
InChIInChI=1S/C40H35F2N5O.C8H9BrN2O2/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-11(13-2)8(12)7-5-6(9)3-4-10-7/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3;3-5H,1-2H3/t39-;/m0./s1
InChIKeyYWVLRCCTBXDNEH-UFUJWDBKSA-N
MW884.83 g/mol
LogP9.24
Rot. Bonds9

About 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 162037497) has the molecular formula C48H44BrF2N7O3 and a molecular weight of 884.83 g/mol. Its IUPAC name is 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID162037497
Molecular FormulaC48H44BrF2N7O3
Molecular Weight884.83 g/mol
Exact Mass883.27
IUPAC Name4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1.CON(C)C(=O)c1cc(Br)ccn1
InChIInChI=1S/C40H35F2N5O.C8H9BrN2O2/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-11(13-2)8(12)7-5-6(9)3-4-10-7/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3;3-5H,1-2H3/t39-;/m0./s1
InChIKeyYWVLRCCTBXDNEH-UFUJWDBKSA-N
XLogP9.24
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.83
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

US9951086, Example 140
CID 118172535
US9951086, Example 36
CID 118172979
US9951086, Example 183
CID 118173071
US9951086, Example 34
CID 118173141
US9951086, Example 138
CID 118173208
US9951086, Example 84
CID 118173213
US9951086, Example 110
CID 118182572
US9951086, Example 203
CID 118172940
1-Tert-butyl-5-methyl-N-[3-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethyl)-1H-indol-5-YL]-1H-pyrazole-3-carboxamide
CID 46081761
(5S)-2-[3-[2-(1,1-difluoroethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588773
2-[3-[2-(1,1-Difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588776
(5S)-2-[3-[2-(trifluoromethyl)pyridin-4-yl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 122588796

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 162037497) is 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1.CON(C)C(=O)c1cc(Br)ccn1.
What is the InChIKey of 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is YWVLRCCTBXDNEH-UFUJWDBKSA-N. The full InChI is InChI=1S/C40H35F2N5O.C8H9BrN2O2/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;1-11(13-2)8(12)7-5-6(9)3-4-10-7/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3;3-5H,1-2H3/t39-;/m0./s1.
What are the key properties of 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 884.83 g/mol, XLogP of 9.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methoxy-N-methylpyridine-2-carboxamide;(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 162037497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).