[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

C20H19BrClF3N4O2 — CID 68869660

IUPAC[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C20H18BrF3N4O2.ClH/c1-27-3-2-15-17(27)16(19(29)28-4-6-30-7-5-28)11-25-18(15)26-14-9-12(20(22,23)24)8-13(21)10-14;/h2-3,8-11H,4-7H2,1H3,(H,25,26);1H
InChIKeyKCOZXSHDGSUWOR-UHFFFAOYSA-N
MW519.75 g/mol
LogP4.99
Rot. Bonds3

About [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride

[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 68869660) has the molecular formula C20H19BrClF3N4O2 and a molecular weight of 519.75 g/mol. Its IUPAC name is [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID68869660
Molecular FormulaC20H19BrClF3N4O2
Molecular Weight519.75 g/mol
Exact Mass518.03
IUPAC Name[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.Cn1ccc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21
InChIInChI=1S/C20H18BrF3N4O2.ClH/c1-27-3-2-15-17(27)16(19(29)28-4-6-30-7-5-28)11-25-18(15)26-14-9-12(20(22,23)24)8-13(21)10-14;/h2-3,8-11H,4-7H2,1H3,(H,25,26);1H
InChIKeyKCOZXSHDGSUWOR-UHFFFAOYSA-N
XLogP4.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.75
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647
[4-(5-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867314
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867690
[4-(3-bromo-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868233
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868688
[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452
[4-(5-fluoro-2-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867316
[4-(5-methoxy-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868590
[4-[2-methoxy-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68869763
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
CID 68867378

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride (CID 68869660) is [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is Cl.Cn1ccc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c21.
What is the InChIKey of [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is KCOZXSHDGSUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N4O2.ClH/c1-27-3-2-15-17(27)16(19(29)28-4-6-30-7-5-28)11-25-18(15)26-14-9-12(20(22,23)24)8-13(21)10-14;/h2-3,8-11H,4-7H2,1H3,(H,25,26);1H.
What are the key properties of [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 519.75 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 68869660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).