N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide

C28H27F4N3O6 — CID 122503195

IUPACN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OCC(C)=O
InChIInChI=1S/C28H27F4N3O6/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/h4-11,38H,12-14,33H2,1-3H3,(H,34,37)/t26-,27-/m1/s1
InChIKeyGERYGZQCOWILQL-KAYWLYCHSA-N
MW577.53 g/mol
LogP3.61
Rot. Bonds9

About N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide (PubChem CID 122503195) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide
PubChem CID122503195
Molecular FormulaC28H27F4N3O6
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OCC(C)=O
InChIInChI=1S/C28H27F4N3O6/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/h4-11,38H,12-14,33H2,1-3H3,(H,34,37)/t26-,27-/m1/s1
InChIKeyGERYGZQCOWILQL-KAYWLYCHSA-N
XLogP3.61
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide (CID 122503195) is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1OCC(C)=O.
What is the InChIKey of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?
The InChIKey is GERYGZQCOWILQL-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H27F4N3O6/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/h4-11,38H,12-14,33H2,1-3H3,(H,34,37)/t26-,27-/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide?
N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide has a molecular weight of 577.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-(2-oxopropoxy)benzamide is sourced from PubChem (CID 122503195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).