(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide

C24H27ClFN3O4 — CID 143479175

IUPAC(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide
SMILESN#Cc1cc(C#CCNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2C2CCCC(Cl)C2)ccc1F
InChIInChI=1S/C24H27ClFN3O4/c25-18-6-1-5-16(13-18)20-7-3-11-29(20)24(33)22(31)21(30)23(32)28-10-2-4-15-8-9-19(26)17(12-15)14-27/h8-9,12,16,18,20-22,30-31H,1,3,5-7,10-11,13H2,(H,28,32)/t16?,18?,20?,21-,22-/m1/s1
InChIKeyFPBDXTLCVWVLMS-HCPCXLKESA-N
MW475.95 g/mol
LogP1.68
Rot. Bonds5

About (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143479175) has the molecular formula C24H27ClFN3O4 and a molecular weight of 475.95 g/mol. Its IUPAC name is (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID143479175
Molecular FormulaC24H27ClFN3O4
Molecular Weight475.95 g/mol
Exact Mass475.17
IUPAC Name(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide
SMILESN#Cc1cc(C#CCNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2C2CCCC(Cl)C2)ccc1F
InChIInChI=1S/C24H27ClFN3O4/c25-18-6-1-5-16(13-18)20-7-3-11-29(20)24(33)22(31)21(30)23(32)28-10-2-4-15-8-9-19(26)17(12-15)14-27/h8-9,12,16,18,20-22,30-31H,1,3,5-7,10-11,13H2,(H,28,32)/t16?,18?,20?,21-,22-/m1/s1
InChIKeyFPBDXTLCVWVLMS-HCPCXLKESA-N
XLogP1.68
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide (CID 143479175) is (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide is N#Cc1cc(C#CCNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2C2CCCC(Cl)C2)ccc1F.
What is the InChIKey of (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is FPBDXTLCVWVLMS-HCPCXLKESA-N. The full InChI is InChI=1S/C24H27ClFN3O4/c25-18-6-1-5-16(13-18)20-7-3-11-29(20)24(33)22(31)21(30)23(32)28-10-2-4-15-8-9-19(26)17(12-15)14-27/h8-9,12,16,18,20-22,30-31H,1,3,5-7,10-11,13H2,(H,28,32)/t16?,18?,20?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 475.95 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(3-chlorocyclohexyl)pyrrolidin-1-yl]-N-[3-(3-cyano-4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143479175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).