4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

C31H33F4N3O7 — CID 122502904

IUPAC4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NC2COC2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C31H33F4N3O7/c1-17(39)12-44-23-9-6-19(10-24(23)42-3)28(40)36-15-30(41,31(33,34)35)25-11-22-27(26(37-25)18-4-7-20(32)8-5-18)45-16-29(22,2)38-21-13-43-14-21/h4-11,17,21,38-39,41H,12-16H2,1-3H3,(H,36,40)
InChIKeyOSQZPHABHSNTHR-UHFFFAOYSA-N
MW635.61 g/mol
LogP3.43
Rot. Bonds11

About 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 122502904) has the molecular formula C31H33F4N3O7 and a molecular weight of 635.61 g/mol. Its IUPAC name is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
PubChem CID122502904
Molecular FormulaC31H33F4N3O7
Molecular Weight635.61 g/mol
Exact Mass635.23
IUPAC Name4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NC2COC2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C31H33F4N3O7/c1-17(39)12-44-23-9-6-19(10-24(23)42-3)28(40)36-15-30(41,31(33,34)35)25-11-22-27(26(37-25)18-4-7-20(32)8-5-18)45-16-29(22,2)38-21-13-43-14-21/h4-11,17,21,38-39,41H,12-16H2,1-3H3,(H,36,40)
InChIKeyOSQZPHABHSNTHR-UHFFFAOYSA-N
XLogP3.43
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.61
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (CID 122502904) is 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NC2COC2)C(F)(F)F)ccc1OCC(C)O.
What is the InChIKey of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?
The InChIKey is OSQZPHABHSNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N3O7/c1-17(39)12-44-23-9-6-19(10-24(23)42-3)28(40)36-15-30(41,31(33,34)35)25-11-22-27(26(37-25)18-4-7-20(32)8-5-18)45-16-29(22,2)38-21-13-43-14-21/h4-11,17,21,38-39,41H,12-16H2,1-3H3,(H,36,40).
What are the key properties of 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 635.61 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-3-(oxetan-3-ylamino)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 122502904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).