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]-3-methoxy-4-(2-methoxyethoxy)benzamide

C28H26F7N3O6 — CID 165436701

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]-3-methoxy-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(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/C28H26F7N3O6/c1-41-9-10-43-19-8-5-16(11-20(19)42-2)24(39)37-13-26(40,28(33,34)35)21-12-18-23(44-14-25(18,36)27(30,31)32)22(38-21)15-3-6-17(29)7-4-15/h3-8,11-12,40H,9-10,13-14,36H2,1-2H3,(H,37,39)/t25-,26-/m0/s1
InChIKeyNDXLBELELPZEJZ-UIOOFZCWSA-N
MW633.52 g/mol
LogP4.21
Rot. Bonds10

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]-3-methoxy-4-(2-methoxyethoxy)benzamide

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]-3-methoxy-4-(2-methoxyethoxy)benzamide (PubChem CID 165436701) has the molecular formula C28H26F7N3O6 and a molecular weight of 633.52 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]-3-methoxy-4-(2-methoxyethoxy)benzamide.

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]-3-methoxy-4-(2-methoxyethoxy)benzamide
PubChem CID165436701
Molecular FormulaC28H26F7N3O6
Molecular Weight633.52 g/mol
Exact Mass633.17
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]-3-methoxy-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(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/C28H26F7N3O6/c1-41-9-10-43-19-8-5-16(11-20(19)42-2)24(39)37-13-26(40,28(33,34)35)21-12-18-23(44-14-25(18,36)27(30,31)32)22(38-21)15-3-6-17(29)7-4-15/h3-8,11-12,40H,9-10,13-14,36H2,1-2H3,(H,37,39)/t25-,26-/m0/s1
InChIKeyNDXLBELELPZEJZ-UIOOFZCWSA-N
XLogP4.21
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.52
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-3-methoxy-4-(2-methoxyethoxy)benzamide?
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]-3-methoxy-4-(2-methoxyethoxy)benzamide (CID 165436701) 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]-3-methoxy-4-(2-methoxyethoxy)benzamide.
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]-3-methoxy-4-(2-methoxyethoxy)benzamide?
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]-3-methoxy-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(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]-3-methoxy-4-(2-methoxyethoxy)benzamide?
The InChIKey is NDXLBELELPZEJZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H26F7N3O6/c1-41-9-10-43-19-8-5-16(11-20(19)42-2)24(39)37-13-26(40,28(33,34)35)21-12-18-23(44-14-25(18,36)27(30,31)32)22(38-21)15-3-6-17(29)7-4-15/h3-8,11-12,40H,9-10,13-14,36H2,1-2H3,(H,37,39)/t25-,26-/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]-3-methoxy-4-(2-methoxyethoxy)benzamide?
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]-3-methoxy-4-(2-methoxyethoxy)benzamide has a molecular weight of 633.52 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-methoxy-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 165436701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).