(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one

C33H30FN5O4 — CID 164979254

IUPAC(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C2CC2)cc2cccnc12
InChIInChI=1S/C33H30FN5O4/c1-32(39-18-36-37-19-39)17-43-31-25(32)16-28(38-30(31)20-5-9-24(34)10-6-20)33(41,23-7-8-23)12-11-26(40)22-14-21-4-3-13-35-29(21)27(15-22)42-2/h3-6,9-10,13-16,18-19,23,41H,7-8,11-12,17H2,1-2H3/t32-,33+/m0/s1
InChIKeyFFVGCSPQTBOURY-JHOUSYSJSA-N
MW579.63 g/mol
LogP5.45
Rot. Bonds9

About (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one

(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one (PubChem CID 164979254) has the molecular formula C33H30FN5O4 and a molecular weight of 579.63 g/mol. Its IUPAC name is (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one.

Molecular Properties

Compound Name(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
PubChem CID164979254
Molecular FormulaC33H30FN5O4
Molecular Weight579.63 g/mol
Exact Mass579.23
IUPAC Name(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
SMILESCOc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C2CC2)cc2cccnc12
InChIInChI=1S/C33H30FN5O4/c1-32(39-18-36-37-19-39)17-43-31-25(32)16-28(38-30(31)20-5-9-24(34)10-6-20)33(41,23-7-8-23)12-11-26(40)22-14-21-4-3-13-35-29(21)27(15-22)42-2/h3-6,9-10,13-16,18-19,23,41H,7-8,11-12,17H2,1-2H3/t32-,33+/m0/s1
InChIKeyFFVGCSPQTBOURY-JHOUSYSJSA-N
XLogP5.45
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one with MolForge

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Related Compounds

US11420976, Example 10
CID 163633832
N-[(2S)-2-[(3R)-3-acetamido-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide
CID 177655465
N-[(2S)-2-[(3R)-3-acetamido-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxyquinoline-6-carboxamide
CID 177657306
N-[2-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-3-imidazol-1-ylpropyl]-8-methoxyquinoline-6-carboxamide
CID 117936672
4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
CID 149308450
N-[(2S)-2-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinazoline-6-carboxamide
CID 156872399
8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
CID 156872417
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
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
2-(hydroxymethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
CID 156872710
2,8-dimethoxy-N-[(2S)-3,3,3-trifluoro-2-[(3R)-3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
CID 156872784
2-(hydroxymethyl)-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinazoline-6-carboxamide
CID 156872900

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?
The IUPAC name of (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one (CID 164979254) is (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one.
What is the SMILES notation for (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?
The canonical SMILES for (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one is COc1cc(C(=O)CC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)n2cnnc2)C2CC2)cc2cccnc12.
What is the InChIKey of (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?
The InChIKey is FFVGCSPQTBOURY-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H30FN5O4/c1-32(39-18-36-37-19-39)17-43-31-25(32)16-28(38-30(31)20-5-9-24(34)10-6-20)33(41,23-7-8-23)12-11-26(40)22-14-21-4-3-13-35-29(21)27(15-22)42-2/h3-6,9-10,13-16,18-19,23,41H,7-8,11-12,17H2,1-2H3/t32-,33+/m0/s1.
What are the key properties of (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?
(4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one has a molecular weight of 579.63 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclopropyl-4-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one is sourced from PubChem (CID 164979254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).