(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C35H37FN2O6 — CID 167707796

IUPAC(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)CNc2ccccc2)ccc1OCCO
InChIInChI=1S/C35H37FN2O6/c1-34(21-37-26-7-5-4-6-8-26)22-44-33-27(34)20-31(38-32(33)23-9-12-25(36)13-10-23)35(2,41)16-15-28(40)24-11-14-29(43-18-17-39)30(19-24)42-3/h4-14,19-20,37,39,41H,15-18,21-22H2,1-3H3/t34-,35-/m0/s1
InChIKeyZJEYAIOBROMVNV-PXLJZGITSA-N
MW600.69 g/mol
LogP5.90
Rot. Bonds13

About (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 167707796) has the molecular formula C35H37FN2O6 and a molecular weight of 600.69 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
PubChem CID167707796
Molecular FormulaC35H37FN2O6
Molecular Weight600.69 g/mol
Exact Mass600.26
IUPAC Name(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)CNc2ccccc2)ccc1OCCO
InChIInChI=1S/C35H37FN2O6/c1-34(21-37-26-7-5-4-6-8-26)22-44-33-27(34)20-31(38-32(33)23-9-12-25(36)13-10-23)35(2,41)16-15-28(40)24-11-14-29(43-18-17-39)30(19-24)42-3/h4-14,19-20,37,39,41H,15-18,21-22H2,1-3H3/t34-,35-/m0/s1
InChIKeyZJEYAIOBROMVNV-PXLJZGITSA-N
XLogP5.90
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one with MolForge

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Related Compounds

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157438514
(3R)-N-cyclopropylsulfonyl-7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167610833
(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 162172091
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158034139
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167574382
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167681250
4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 161296748
(3R)-7-(4-fluorophenyl)-N-hydroxy-5-[(2S)-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167678105
4-[3-amino-3-methyl-7-(1-methyl-6-methylidene-3-pyridinyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 159702694
(3S)-5-[(2S)-1-[[4-(2-fluoroethoxy)-3-methoxybenzoyl]amino]-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide;molecular hydrogen
CID 167622221
(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-3-methyl-N-[(1-methylcyclopropyl)methyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167697992
(3R)-5-[(2S)-5-(3-fluoro-8-methoxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167620517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The IUPAC name of (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 167707796) is (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)CNc2ccccc2)ccc1OCCO.
What is the InChIKey of (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The InChIKey is ZJEYAIOBROMVNV-PXLJZGITSA-N. The full InChI is InChI=1S/C35H37FN2O6/c1-34(21-37-26-7-5-4-6-8-26)22-44-33-27(34)20-31(38-32(33)23-9-12-25(36)13-10-23)35(2,41)16-15-28(40)24-11-14-29(43-18-17-39)30(19-24)42-3/h4-14,19-20,37,39,41H,15-18,21-22H2,1-3H3/t34-,35-/m0/s1.
What are the key properties of (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 600.69 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 167707796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).