N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H27F3N4O3 — CID 91824979

IUPACN-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C23H27F3N4O3/c1-14(29-15(2)31)17-3-5-18(6-4-17)33-19-7-8-30(11-19)21-20(24)22(28-13-27-21)32-12-16-9-23(25,26)10-16/h3-6,13-14,16,19H,7-12H2,1-2H3,(H,29,31)/t14-,19+/m0/s1
InChIKeyMBUYZMOFZNFSTD-IFXJQAMLSA-N
MW464.49 g/mol
LogP3.89
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824979) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91824979
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC(F)(F)C4)c3F)C2)cc1
InChIInChI=1S/C23H27F3N4O3/c1-14(29-15(2)31)17-3-5-18(6-4-17)33-19-7-8-30(11-19)21-20(24)22(28-13-27-21)32-12-16-9-23(25,26)10-16/h3-6,13-14,16,19H,7-12H2,1-2H3,(H,29,31)/t14-,19+/m0/s1
InChIKeyMBUYZMOFZNFSTD-IFXJQAMLSA-N
XLogP3.89
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824979) is N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC(F)(F)C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MBUYZMOFZNFSTD-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-14(29-15(2)31)17-3-5-18(6-4-17)33-19-7-8-30(11-19)21-20(24)22(28-13-27-21)32-12-16-9-23(25,26)10-16/h3-6,13-14,16,19H,7-12H2,1-2H3,(H,29,31)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-[(3,3-difluorocyclobutyl)methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).