8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

C31H26F4N6O4 — CID 156872589

IUPAC8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)O[C@@H](C)[C@@H]3n2ccnc2)C(F)(F)F)cc2cc(C)nnc12
InChIInChI=1S/C31H26F4N6O4/c1-16-10-19-11-20(12-23(44-3)25(19)40-39-16)29(42)37-14-30(43,31(33,34)35)24-13-22-27(41-9-8-36-15-41)17(2)45-28(22)26(38-24)18-4-6-21(32)7-5-18/h4-13,15,17,27,43H,14H2,1-3H3,(H,37,42)/t17-,27-,30-/m0/s1
InChIKeyHONAFNLYWFJOMJ-MIBUDDTMSA-N
MW622.58 g/mol
LogP4.89
Rot. Bonds7

About 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide

8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (PubChem CID 156872589) has the molecular formula C31H26F4N6O4 and a molecular weight of 622.58 g/mol. Its IUPAC name is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.

Molecular Properties

Compound Name8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
PubChem CID156872589
Molecular FormulaC31H26F4N6O4
Molecular Weight622.58 g/mol
Exact Mass622.20
IUPAC Name8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)O[C@@H](C)[C@@H]3n2ccnc2)C(F)(F)F)cc2cc(C)nnc12
InChIInChI=1S/C31H26F4N6O4/c1-16-10-19-11-20(12-23(44-3)25(19)40-39-16)29(42)37-14-30(43,31(33,34)35)24-13-22-27(41-9-8-36-15-41)17(2)45-28(22)26(38-24)18-4-6-21(32)7-5-18/h4-13,15,17,27,43H,14H2,1-3H3,(H,37,42)/t17-,27-,30-/m0/s1
InChIKeyHONAFNLYWFJOMJ-MIBUDDTMSA-N
XLogP4.89
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide with MolForge

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-propan-2-yloxyquinoxaline-6-carboxamide
CID 118463617
US11420976, Example 16
CID 156809888
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 55c
CID 156809965
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
US11420976, Example 55
CID 165436713
US11420976, Example 66
CID 165436723
4-(6-Ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382186
2-(6-Ethyl-8-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314504

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The IUPAC name of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide (CID 156872589) is 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide.
What is the SMILES notation for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The canonical SMILES for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)O[C@@H](C)[C@@H]3n2ccnc2)C(F)(F)F)cc2cc(C)nnc12.
What is the InChIKey of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
The InChIKey is HONAFNLYWFJOMJ-MIBUDDTMSA-N. The full InChI is InChI=1S/C31H26F4N6O4/c1-16-10-19-11-20(12-23(44-3)25(19)40-39-16)29(42)37-14-30(43,31(33,34)35)24-13-22-27(41-9-8-36-15-41)17(2)45-28(22)26(38-24)18-4-6-21(32)7-5-18/h4-13,15,17,27,43H,14H2,1-3H3,(H,37,42)/t17-,27-,30-/m0/s1.
What are the key properties of 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide?
8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide has a molecular weight of 622.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[(2S,3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxypropyl]cinnoline-6-carboxamide is sourced from PubChem (CID 156872589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).