(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one

C30H33FN2O6 — CID 149445303

IUPAC(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
SMILESC[C@](O)(CCC(=O)c1ccc(OC2CC2)c(OCCO)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)N
InChIInChI=1S/C30H33FN2O6/c1-29(32)17-38-28-22(29)16-26(33-27(28)18-3-6-20(31)7-4-18)30(2,36)12-11-23(35)19-5-10-24(39-21-8-9-21)25(15-19)37-14-13-34/h3-7,10,15-16,21,34,36H,8-9,11-14,17,32H2,1-2H3/t29-,30+/m1/s1
InChIKeyYWOKJBLIDIPQNN-IHLOFXLRSA-N
MW536.60 g/mol
LogP4.24
Rot. Bonds11

About (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one

(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one (PubChem CID 149445303) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
PubChem CID149445303
Molecular FormulaC30H33FN2O6
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one
SMILESC[C@](O)(CCC(=O)c1ccc(OC2CC2)c(OCCO)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)N
InChIInChI=1S/C30H33FN2O6/c1-29(32)17-38-28-22(29)16-26(33-27(28)18-3-6-20(31)7-4-18)30(2,36)12-11-23(35)19-5-10-24(39-21-8-9-21)25(15-19)37-14-13-34/h3-7,10,15-16,21,34,36H,8-9,11-14,17,32H2,1-2H3/t29-,30+/m1/s1
InChIKeyYWOKJBLIDIPQNN-IHLOFXLRSA-N
XLogP4.24
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one with MolForge

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Related Compounds

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502998
US11420976, Example 14
CID 156809848
US11420976, Example 21
CID 156809861
US11420976, Example 15
CID 156809873
US11420976, Example 3
CID 156809883
US11420976, Example 27
CID 156809893
US11420976, Example 1
CID 156809900
US11420976, Example 24
CID 156809936
US11420976, Example 9
CID 158470136
US11420976, Example 13
CID 162459431
US11420976, Example 51
CID 163884105
US11420976, Example 7
CID 165436682

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The IUPAC name of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one (CID 149445303) is (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one is C[C@](O)(CCC(=O)c1ccc(OC2CC2)c(OCCO)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(C)N.
What is the InChIKey of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
The InChIKey is YWOKJBLIDIPQNN-IHLOFXLRSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-29(32)17-38-28-22(29)16-26(33-27(28)18-3-6-20(31)7-4-18)30(2,36)12-11-23(35)19-5-10-24(39-21-8-9-21)25(15-19)37-14-13-34/h3-7,10,15-16,21,34,36H,8-9,11-14,17,32H2,1-2H3/t29-,30+/m1/s1.
What are the key properties of (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one?
(4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one has a molecular weight of 536.60 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 149445303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).