N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide

C26H21F8N3O5 — CID 165436702

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide
SMILESCOc1cc(F)c(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C26H21F8N3O5/c1-40-17-7-14(16(28)9-18(17)41-2)22(38)36-10-24(39,26(32,33)34)19-8-15-21(42-11-23(15,35)25(29,30)31)20(37-19)12-3-5-13(27)6-4-12/h3-9,39H,10-11,35H2,1-2H3,(H,36,38)/t23-,24-/m0/s1
InChIKeyCIFIJNKPPSROPH-ZEQRLZLVSA-N
MW607.45 g/mol
LogP4.33
Rot. Bonds7

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide (PubChem CID 165436702) has the molecular formula C26H21F8N3O5 and a molecular weight of 607.45 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide
PubChem CID165436702
Molecular FormulaC26H21F8N3O5
Molecular Weight607.45 g/mol
Exact Mass607.14
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide
SMILESCOc1cc(F)c(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C26H21F8N3O5/c1-40-17-7-14(16(28)9-18(17)41-2)22(38)36-10-24(39,26(32,33)34)19-8-15-21(42-11-23(15,35)25(29,30)31)20(37-19)12-3-5-13(27)6-4-12/h3-9,39H,10-11,35H2,1-2H3,(H,36,38)/t23-,24-/m0/s1
InChIKeyCIFIJNKPPSROPH-ZEQRLZLVSA-N
XLogP4.33
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.45
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide (CID 165436702) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide is COc1cc(F)c(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)cc1OC.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide?
The InChIKey is CIFIJNKPPSROPH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H21F8N3O5/c1-40-17-7-14(16(28)9-18(17)41-2)22(38)36-10-24(39,26(32,33)34)19-8-15-21(42-11-23(15,35)25(29,30)31)20(37-19)12-3-5-13(27)6-4-12/h3-9,39H,10-11,35H2,1-2H3,(H,36,38)/t23-,24-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide has a molecular weight of 607.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-4,5-dimethoxybenzamide is sourced from PubChem (CID 165436702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).