N-[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-methylpropoxy)benzamide

C29H28F7N3O5 — CID 166688325

About N-[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-methylpropoxy)benzamide

N-[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-methylpropoxy)benzamide (PubChem CID 166688325) has the molecular formula C29H28F7N3O5 and a molecular weight of 631.55 g/mol. Its IUPAC name is N-[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-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[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-methylpropoxy)benzamide
• PubChem CID: 166688325
• Molecular Formula: C29H28F7N3O5
• Molecular Weight: 631.55 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[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-methylpropoxy)benzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ccc1OCC(C)C
• InChI: InChI=1S/C29H28F7N3O5/c1-15(2)12-43-20-9-6-17(10-21(20)42-3)25(40)38-13-27(41,29(34,35)36)22-11-19-24(44-14-26(19,37)28(31,32)33)23(39-22)16-4-7-18(30)8-5-16/h4-11,15,41H,12-14,37H2,1-3H3,(H,38,40)/t26-,27?/m0/s1
• InChIKey: DRQHLWCFCOTSDV-QBHOUYDASA-N
• XLogP: 5.22
• TPSA: 115.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[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-methylpropoxy)benzamide?

The IUPAC name of N-[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-methylpropoxy)benzamide (CID 166688325) is N-[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-methylpropoxy)benzamide.

What is the SMILES notation for N-[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-methylpropoxy)benzamide?

The canonical SMILES for N-[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-methylpropoxy)benzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C(F)(F)F)ccc1OCC(C)C.

What is the InChIKey of N-[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-methylpropoxy)benzamide?

The InChIKey is DRQHLWCFCOTSDV-QBHOUYDASA-N. The full InChI is InChI=1S/C29H28F7N3O5/c1-15(2)12-43-20-9-6-17(10-21(20)42-3)25(40)38-13-27(41,29(34,35)36)22-11-19-24(44-14-26(19,37)28(31,32)33)23(39-22)16-4-7-18(30)8-5-16/h4-11,15,41H,12-14,37H2,1-3H3,(H,38,40)/t26-,27?/m0/s1.

What are the key properties of N-[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-methylpropoxy)benzamide?

N-[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-methylpropoxy)benzamide has a molecular weight of 631.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-methylpropoxy)benzamide is sourced from PubChem (CID 166688325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).