8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

C33H26F4N6O4 — CID 156872641

IUPAC8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCc1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC3C[C@@]43n3ccnc3)C(F)(F)F)cc(OC3CC3)c2nn1
InChIInChI=1S/C33H26F4N6O4/c1-17-10-19-11-20(12-24(27(19)42-41-17)46-22-6-7-22)30(44)39-15-32(45,33(35,36)37)25-13-23-29(28(40-25)18-2-4-21(34)5-3-18)47-26-14-31(23,26)43-9-8-38-16-43/h2-5,8-13,16,22,26,45H,6-7,14-15H2,1H3,(H,39,44)/t26?,31-,32+/m1/s1
InChIKeyMYIOKIJSHVDLJP-UPVOCULQSA-N
MW646.60 g/mol
LogP4.97
Rot. Bonds8

About 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 156872641) has the molecular formula C33H26F4N6O4 and a molecular weight of 646.60 g/mol. Its IUPAC name is 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

Compound Name8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
PubChem CID156872641
Molecular FormulaC33H26F4N6O4
Molecular Weight646.60 g/mol
Exact Mass646.20
IUPAC Name8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCc1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC3C[C@@]43n3ccnc3)C(F)(F)F)cc(OC3CC3)c2nn1
InChIInChI=1S/C33H26F4N6O4/c1-17-10-19-11-20(12-24(27(19)42-41-17)46-22-6-7-22)30(44)39-15-32(45,33(35,36)37)25-13-23-29(28(40-25)18-2-4-21(34)5-3-18)47-26-14-31(23,26)43-9-8-38-16-43/h2-5,8-13,16,22,26,45H,6-7,14-15H2,1H3,(H,39,44)/t26?,31-,32+/m1/s1
InChIKeyMYIOKIJSHVDLJP-UPVOCULQSA-N
XLogP4.97
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The IUPAC name of 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 156872641) is 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.
What is the SMILES notation for 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The canonical SMILES for 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is Cc1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC3C[C@@]43n3ccnc3)C(F)(F)F)cc(OC3CC3)c2nn1.
What is the InChIKey of 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The InChIKey is MYIOKIJSHVDLJP-UPVOCULQSA-N. The full InChI is InChI=1S/C33H26F4N6O4/c1-17-10-19-11-20(12-24(27(19)42-41-17)46-22-6-7-22)30(44)39-15-32(45,33(35,36)37)25-13-23-29(28(40-25)18-2-4-21(34)5-3-18)47-26-14-31(23,26)43-9-8-38-16-43/h2-5,8-13,16,22,26,45H,6-7,14-15H2,1H3,(H,39,44)/t26?,31-,32+/m1/s1.
What are the key properties of 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 646.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyloxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2R)-7-(4-fluorophenyl)-2-imidazol-1-yl-5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-9-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 156872641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).