4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide

C28H25F5N4O2 — CID 156809937

IUPAC4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide
SMILESC/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc(F)c1N
InChIInChI=1S/C28H25F5N4O2/c1-35-11-17-8-16(9-22(30)24(17)34)27(38)36-12-20(14-2-3-14)23-10-19-21(28(31,32)33)13-39-26(19)25(37-23)15-4-6-18(29)7-5-15/h4-11,14,20-21H,2-3,12-13,34H2,1H3,(H,36,38)/b35-11+/t20-,21+/m0/s1
InChIKeyCXXNCQWZHMRDNG-IQPDHLFKSA-N
MW544.52 g/mol
LogP5.62
Rot. Bonds7

About 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide

4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide (PubChem CID 156809937) has the molecular formula C28H25F5N4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide
PubChem CID156809937
Molecular FormulaC28H25F5N4O2
Molecular Weight544.52 g/mol
Exact Mass544.19
IUPAC Name4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide
SMILESC/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc(F)c1N
InChIInChI=1S/C28H25F5N4O2/c1-35-11-17-8-16(9-22(30)24(17)34)27(38)36-12-20(14-2-3-14)23-10-19-21(28(31,32)33)13-39-26(19)25(37-23)15-4-6-18(29)7-5-15/h4-11,14,20-21H,2-3,12-13,34H2,1H3,(H,36,38)/b35-11+/t20-,21+/m0/s1
InChIKeyCXXNCQWZHMRDNG-IQPDHLFKSA-N
XLogP5.62
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide?
The IUPAC name of 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide (CID 156809937) is 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide.
What is the SMILES notation for 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide?
The canonical SMILES for 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide is C/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@H]3C(F)(F)F)C2CC2)cc(F)c1N.
What is the InChIKey of 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide?
The InChIKey is CXXNCQWZHMRDNG-IQPDHLFKSA-N. The full InChI is InChI=1S/C28H25F5N4O2/c1-35-11-17-8-16(9-22(30)24(17)34)27(38)36-12-20(14-2-3-14)23-10-19-21(28(31,32)33)13-39-26(19)25(37-23)15-4-6-18(29)7-5-15/h4-11,14,20-21H,2-3,12-13,34H2,1H3,(H,36,38)/b35-11+/t20-,21+/m0/s1.
What are the key properties of 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide?
4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide has a molecular weight of 544.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-fluoro-5-(methyliminomethyl)benzamide is sourced from PubChem (CID 156809937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).