N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C34H27F7N4O5 — CID 156718094

IUPACN-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESNC(=O)C[C@@H]1COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(-c3cccnc3C(F)(F)F)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H27F7N4O5/c35-20-6-3-17(4-7-20)28-29-23(19(15-49-29)13-27(42)46)14-26(45-28)32(48,34(39,40)41)16-44-31(47)18-5-10-25(50-21-8-9-21)24(12-18)22-2-1-11-43-30(22)33(36,37)38/h1-7,10-12,14,19,21,48H,8-9,13,15-16H2,(H2,42,46)(H,44,47)/t19-,32+/m1/s1
InChIKeyZURXPZAYPJXEMX-WHUARKNTSA-N
MW704.60 g/mol
LogP6.04
Rot. Bonds10

About N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 156718094) has the molecular formula C34H27F7N4O5 and a molecular weight of 704.60 g/mol. Its IUPAC name is N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID156718094
Molecular FormulaC34H27F7N4O5
Molecular Weight704.60 g/mol
Exact Mass704.19
IUPAC NameN-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESNC(=O)C[C@@H]1COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(-c3cccnc3C(F)(F)F)c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H27F7N4O5/c35-20-6-3-17(4-7-20)28-29-23(19(15-49-29)13-27(42)46)14-26(45-28)32(48,34(39,40)41)16-44-31(47)18-5-10-25(50-21-8-9-21)24(12-18)22-2-1-11-43-30(22)33(36,37)38/h1-7,10-12,14,19,21,48H,8-9,13,15-16H2,(H2,42,46)(H,44,47)/t19-,32+/m1/s1
InChIKeyZURXPZAYPJXEMX-WHUARKNTSA-N
XLogP6.04
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.60
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 156718094) is N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide is NC(=O)C[C@@H]1COc2c1cc([C@@](O)(CNC(=O)c1ccc(OC3CC3)c(-c3cccnc3C(F)(F)F)c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is ZURXPZAYPJXEMX-WHUARKNTSA-N. The full InChI is InChI=1S/C34H27F7N4O5/c35-20-6-3-17(4-7-20)28-29-23(19(15-49-29)13-27(42)46)14-26(45-28)32(48,34(39,40)41)16-44-31(47)18-5-10-25(50-21-8-9-21)24(12-18)22-2-1-11-43-30(22)33(36,37)38/h1-7,10-12,14,19,21,48H,8-9,13,15-16H2,(H2,42,46)(H,44,47)/t19-,32+/m1/s1.
What are the key properties of N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 704.60 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S)-3-(2-amino-2-oxoethyl)-7-(4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 156718094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).