N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide

C28H31F4N3O6 — CID 122521250

IUPACN-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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(C4=CCC(F)C=C4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C28H31F4N3O6/c1-15(36)12-40-20-9-6-17(10-21(20)39-3)25(37)34-13-27(38,28(30,31)32)22-11-19-24(41-14-26(19,2)33)23(35-22)16-4-7-18(29)8-5-16/h4-7,9-11,15,18,36,38H,8,12-14,33H2,1-3H3,(H,34,37)
InChIKeyMUZKYQZRTHOJJN-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.28
Rot. Bonds9

About N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 122521250) has the molecular formula C28H31F4N3O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
PubChem CID122521250
Molecular FormulaC28H31F4N3O6
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC NameN-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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(C4=CCC(F)C=C4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C28H31F4N3O6/c1-15(36)12-40-20-9-6-17(10-21(20)39-3)25(37)34-13-27(38,28(30,31)32)22-11-19-24(41-14-26(19,2)33)23(35-22)16-4-7-18(29)8-5-16/h4-7,9-11,15,18,36,38H,8,12-14,33H2,1-3H3,(H,34,37)
InChIKeyMUZKYQZRTHOJJN-UHFFFAOYSA-N
XLogP3.28
TPSA136.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-(carbamoylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122502953
N-[2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503025
N-[(2R)-2-[(3S)-3-amino-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503162
N-[2-(3-amino-3-methyl-7-pyridin-4-yl-2H-furo[2,3-c]pyridin-5-yl)-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502799
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 122503157
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethylamino)-3-methoxybenzamide
CID 122503296
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 166688325
N-[(2R)-2-[(3R)-3-(tert-butylsulfinylamino)-7-chloro-3-ethyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 122503443
N-[2-[3,3-dimethyl-7-(1-methyl-6-oxo-3-pyridinyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 145146008
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158034139
N-[2-[(3S)-3-amino-3-ethyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323035
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
CID 134323026

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (CID 122521250) is N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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(C4=CCC(F)C=C4)n2)OCC3(C)N)C(F)(F)F)ccc1OCC(C)O.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is MUZKYQZRTHOJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O6/c1-15(36)12-40-20-9-6-17(10-21(20)39-3)25(37)34-13-27(38,28(30,31)32)22-11-19-24(41-14-26(19,2)33)23(35-22)16-4-7-18(29)8-5-16/h4-7,9-11,15,18,36,38H,8,12-14,33H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[3-amino-7-(4-fluorocyclohexa-1,5-dien-1-yl)-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-fluorocyclohexa-1,5-dien-1-yl)-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 581.56 g/mol, XLogP of 3.28, 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-fluorocyclohexa-1,5-dien-1-yl)-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 122521250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).