2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H24F7N3O5 — CID 162459411

IUPAC2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1c(OC2CC2)ccc(C(N)=O)c1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H24F7N3O5/c1-41-22-17(16(24(36)39)8-9-19(22)43-15-6-7-15)11-26(40,28(33,34)35)20-10-18-23(42-12-25(18,37)27(30,31)32)21(38-20)13-2-4-14(29)5-3-13/h2-5,8-10,15,40H,6-7,11-12,37H2,1H3,(H2,36,39)/t25-,26+/m1/s1
InChIKeyHXBYSFJMVBZVON-FTJBHMTQSA-N
MW615.50 g/mol
LogP4.64
Rot. Bonds8

About 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 162459411) has the molecular formula C28H24F7N3O5 and a molecular weight of 615.50 g/mol. Its IUPAC name is 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound Name2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID162459411
Molecular FormulaC28H24F7N3O5
Molecular Weight615.50 g/mol
Exact Mass615.16
IUPAC Name2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1c(OC2CC2)ccc(C(N)=O)c1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H24F7N3O5/c1-41-22-17(16(24(36)39)8-9-19(22)43-15-6-7-15)11-26(40,28(33,34)35)20-10-18-23(42-12-25(18,37)27(30,31)32)21(38-20)13-2-4-14(29)5-3-13/h2-5,8-10,15,40H,6-7,11-12,37H2,1H3,(H2,36,39)/t25-,26+/m1/s1
InChIKeyHXBYSFJMVBZVON-FTJBHMTQSA-N
XLogP4.64
TPSA129.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 162459411) is 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1c(OC2CC2)ccc(C(N)=O)c1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(N)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is HXBYSFJMVBZVON-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H24F7N3O5/c1-41-22-17(16(24(36)39)8-9-19(22)43-15-6-7-15)11-26(40,28(33,34)35)20-10-18-23(42-12-25(18,37)27(30,31)32)21(38-20)13-2-4-14(29)5-3-13/h2-5,8-10,15,40H,6-7,11-12,37H2,1H3,(H2,36,39)/t25-,26+/m1/s1.
What are the key properties of 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 615.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 162459411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).