(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one

C31H29ClFN3O4 — CID 158836957

IUPAC(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one
SMILESC[C@]1(N)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C31H29ClFN3O4/c1-30(34)16-39-29-21(30)15-26(36-28(29)18-5-8-23(33)22(32)13-18)31(2,38)10-9-24(37)19-12-17-4-3-11-35-27(17)25(14-19)40-20-6-7-20/h3-5,8,11-15,20,38H,6-7,9-10,16,34H2,1-2H3/t30-,31-/m0/s1
InChIKeyIXTIZARWRQABES-CONSDPRKSA-N
MW562.04 g/mol
LogP6.07
Rot. Bonds8

About (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one

(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one (PubChem CID 158836957) has the molecular formula C31H29ClFN3O4 and a molecular weight of 562.04 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one
PubChem CID158836957
Molecular FormulaC31H29ClFN3O4
Molecular Weight562.04 g/mol
Exact Mass561.18
IUPAC Name(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one
SMILESC[C@]1(N)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C31H29ClFN3O4/c1-30(34)16-39-29-21(30)15-26(36-28(29)18-5-8-23(33)22(32)13-18)31(2,38)10-9-24(37)19-12-17-4-3-11-35-27(17)25(14-19)40-20-6-7-20/h3-5,8,11-15,20,38H,6-7,9-10,16,34H2,1-2H3/t30-,31-/m0/s1
InChIKeyIXTIZARWRQABES-CONSDPRKSA-N
XLogP6.07
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.04
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one with MolForge

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Related Compounds

US11420976, Example 30
CID 156809842
US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
US11420976, Example 55d
CID 165436714
US11420976, Example 59d
CID 165436720
US11420976, Example 59e
CID 165436721
(1-(4-chlorophenoxy)-9-(((3R,4S)-3-fluoropiperidin-4-yl)methyl)-9H-carbazol-3-yl)(4-hydroxypiperidin-1-yl)methanone
CID 44439445

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one?
The IUPAC name of (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one (CID 158836957) is (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one.
What is the SMILES notation for (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one?
The canonical SMILES for (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one is C[C@]1(N)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)c(Cl)c1.
What is the InChIKey of (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one?
The InChIKey is IXTIZARWRQABES-CONSDPRKSA-N. The full InChI is InChI=1S/C31H29ClFN3O4/c1-30(34)16-39-29-21(30)15-26(36-28(29)18-5-8-23(33)22(32)13-18)31(2,38)10-9-24(37)19-12-17-4-3-11-35-27(17)25(14-19)40-20-6-7-20/h3-5,8,11-15,20,38H,6-7,9-10,16,34H2,1-2H3/t30-,31-/m0/s1.
What are the key properties of (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one?
(4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one has a molecular weight of 562.04 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-1-(8-cyclopropyloxyquinolin-6-yl)-4-hydroxypentan-1-one is sourced from PubChem (CID 158836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).