N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide

C29H28F7N3O6 — CID 122502972

IUPACN-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(C(F)(F)F)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C29H28F7N3O6/c1-14(40)11-44-20-7-5-16(9-21(20)43-3)25(41)38-12-27(42,29(34,35)36)22-10-18-24(45-13-26(18,2)37)23(39-22)15-4-6-19(30)17(8-15)28(31,32)33/h4-10,14,40,42H,11-13,37H2,1-3H3,(H,38,41)
InChIKeyAGJKVEMWKHABCC-UHFFFAOYSA-N
MW647.54 g/mol
LogP4.42
Rot. Bonds9

About N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide

N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 122502972) has the molecular formula C29H28F7N3O6 and a molecular weight of 647.54 g/mol. Its IUPAC name is N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
PubChem CID122502972
Molecular FormulaC29H28F7N3O6
Molecular Weight647.54 g/mol
Exact Mass647.19
IUPAC NameN-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(C(F)(F)F)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C29H28F7N3O6/c1-14(40)11-44-20-7-5-16(9-21(20)43-3)25(41)38-12-27(42,29(34,35)36)22-10-18-24(45-13-26(18,2)37)23(39-22)15-4-6-19(30)17(8-15)28(31,32)33/h4-10,14,40,42H,11-13,37H2,1-3H3,(H,38,41)
InChIKeyAGJKVEMWKHABCC-UHFFFAOYSA-N
XLogP4.42
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.54
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide with MolForge

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Related Compounds

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502998
US11072585, Example 91
CID 122536439
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-phenylmethoxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
CID 132253037
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 132253066
US11420976, Example 14
CID 156809848
US11420976, Example 21
CID 156809861
US11420976, Example 15
CID 156809873
US11420976, Example 3
CID 156809883
US11420976, Example 27
CID 156809893
US11420976, Example 1
CID 156809900
US11420976, Example 24
CID 156809936
US11420976, Example 9
CID 158470136

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (CID 122502972) is N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)c(C(F)(F)F)c4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O.
What is the InChIKey of N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is AGJKVEMWKHABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7N3O6/c1-14(40)11-44-20-7-5-16(9-21(20)43-3)25(41)38-12-27(42,29(34,35)36)22-10-18-24(45-13-26(18,2)37)23(39-22)15-4-6-19(30)17(8-15)28(31,32)33/h4-10,14,40,42H,11-13,37H2,1-3H3,(H,38,41).
What are the key properties of N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide has a molecular weight of 647.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide is sourced from PubChem (CID 122502972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).