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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

C28H25F4N5O5 — CID 122503134

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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1-c1nc(C)no1
InChIInChI=1S/C28H25F4N5O5/c1-14-35-25(42-37-14)18-9-6-16(10-20(18)40-3)24(38)34-12-27(39,28(30,31)32)21-11-19-23(41-13-26(19,2)33)22(36-21)15-4-7-17(29)8-5-15/h4-11,39H,12-13,33H2,1-3H3,(H,34,38)/t26-,27-/m1/s1
InChIKeyACSPAXIZCMGUOL-KAYWLYCHSA-N
MW587.53 g/mol
LogP4.00
Rot. Bonds7

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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 122503134) has the molecular formula C28H25F4N5O5 and a molecular weight of 587.53 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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID122503134
Molecular FormulaC28H25F4N5O5
Molecular Weight587.53 g/mol
Exact Mass587.18
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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1-c1nc(C)no1
InChIInChI=1S/C28H25F4N5O5/c1-14-35-25(42-37-14)18-9-6-16(10-20(18)40-3)24(38)34-12-27(39,28(30,31)32)21-11-19-23(41-13-26(19,2)33)22(36-21)15-4-7-17(29)8-5-15/h4-11,39H,12-13,33H2,1-3H3,(H,34,38)/t26-,27-/m1/s1
InChIKeyACSPAXIZCMGUOL-KAYWLYCHSA-N
XLogP4.00
TPSA145.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 122503134) 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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)ccc1-c1nc(C)no1.
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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is ACSPAXIZCMGUOL-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25F4N5O5/c1-14-35-25(42-37-14)18-9-6-16(10-20(18)40-3)24(38)34-12-27(39,28(30,31)32)21-11-19-23(41-13-26(19,2)33)22(36-21)15-4-7-17(29)8-5-15/h4-11,39H,12-13,33H2,1-3H3,(H,34,38)/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-(3-methyl-1,2,4-oxadiazol-5-yl)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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 587.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 122503134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).