N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline

C33H35Br2F3N6O — CID 159502512

IUPACN-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
SMILESBrc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1.FC(F)(F)C(Nc1ccc(C2CCNC2)cc1)c1ccc(Br)cn1
InChIInChI=1S/C17H17BrF3N3.C16H18BrN3O/c18-13-3-6-15(23-10-13)16(17(19,20)21)24-14-4-1-11(2-5-14)12-7-8-22-9-12;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,12,16,22,24H,7-9H2;1-6,9,16,18,20H,7-8,10-11H2/t;16-/m.1/s1
InChIKeyLZOKDMYSLHKCFI-QSNIKYNRSA-N
MW748.49 g/mol
LogP7.75
Rot. Bonds8

About N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline

N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline (PubChem CID 159502512) has the molecular formula C33H35Br2F3N6O and a molecular weight of 748.49 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
PubChem CID159502512
Molecular FormulaC33H35Br2F3N6O
Molecular Weight748.49 g/mol
Exact Mass746.12
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline
SMILESBrc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1.FC(F)(F)C(Nc1ccc(C2CCNC2)cc1)c1ccc(Br)cn1
InChIInChI=1S/C17H17BrF3N3.C16H18BrN3O/c18-13-3-6-15(23-10-13)16(17(19,20)21)24-14-4-1-11(2-5-14)12-7-8-22-9-12;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,12,16,22,24H,7-9H2;1-6,9,16,18,20H,7-8,10-11H2/t;16-/m.1/s1
InChIKeyLZOKDMYSLHKCFI-QSNIKYNRSA-N
XLogP7.75
TPSA83.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.49
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline with MolForge

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Related Compounds

N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325572
US9790230, Example 61
CID 129115600
N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-3-yl)phenyl]-6-(trifluoromethyl)pyridin-3-amine
CID 145007788
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
CID 158299041
N-[(5-fluoropyridin-2-yl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]aniline
CID 158960049
N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide;N-(4-pyrrolidin-3-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 159360126
4-[(6-Bromopyridin-3-yl)methyl]-2-phenylmorpholine;2-phenyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]morpholine
CID 159566147
5-bromo-N-[4-[(2S)-morpholin-2-yl]phenyl]pyridin-2-amine;N-[4-[(2S)-morpholin-2-yl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 160033230
5-Bromo-2-propan-2-ylpyridine;2-(1-ethoxyethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;3-(trifluoromethyl)aniline
CID 161029008
N-[(5-bromo-2-pyridinyl)methyl]-4-morpholin-2-ylaniline
CID 68325574
2-[6-[(5-Bromo-2-pyridinyl)methyl]-5-methyl-3-pyridinyl]morpholine
CID 146927194
2-[6-[(5-Bromo-2-pyridinyl)methyl]-3-pyridinyl]morpholine
CID 148584758

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline (CID 159502512) is N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline is Brc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)nc1.FC(F)(F)C(Nc1ccc(C2CCNC2)cc1)c1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline?
The InChIKey is LZOKDMYSLHKCFI-QSNIKYNRSA-N. The full InChI is InChI=1S/C17H17BrF3N3.C16H18BrN3O/c18-13-3-6-15(23-10-13)16(17(19,20)21)24-14-4-1-11(2-5-14)12-7-8-22-9-12;17-13-3-6-15(19-9-13)10-20-14-4-1-12(2-5-14)16-11-18-7-8-21-16/h1-6,10,12,16,22,24H,7-9H2;1-6,9,16,18,20H,7-8,10-11H2/t;16-/m.1/s1.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline?
N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline has a molecular weight of 748.49 g/mol, XLogP of 7.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]-4-pyrrolidin-3-ylaniline is sourced from PubChem (CID 159502512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).