2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one

C24H30F3N3O3 — CID 159320491

IUPAC2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
SMILESCC(C)CC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C24H30F3N3O3/c1-15(2)11-20(31)16(3)17-5-7-18(8-6-17)33-19-9-10-30(12-19)22-21(25)23(29-14-28-22)32-13-24(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3/t16?,19-/m1/s1
InChIKeyLDRUAFAXIDDGFW-LRTDYKAYSA-N
MW465.52 g/mol
LogP5.03
Rot. Bonds10

About 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one

2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one (PubChem CID 159320491) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one.

Molecular Properties

Compound Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
PubChem CID159320491
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
SMILESCC(C)CC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C24H30F3N3O3/c1-15(2)11-20(31)16(3)17-5-7-18(8-6-17)33-19-9-10-30(12-19)22-21(25)23(29-14-28-22)32-13-24(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3/t16?,19-/m1/s1
InChIKeyLDRUAFAXIDDGFW-LRTDYKAYSA-N
XLogP5.03
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 118919495
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
CID 118919489
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824968
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
CID 158470832
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
CID 144745072
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824974
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
CID 123382122
1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
CID 91824902
N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 123858132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one?
The IUPAC name of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one (CID 159320491) is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one.
What is the SMILES notation for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one?
The canonical SMILES for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one is CC(C)CC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one?
The InChIKey is LDRUAFAXIDDGFW-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-15(2)11-20(31)16(3)17-5-7-18(8-6-17)33-19-9-10-30(12-19)22-21(25)23(29-14-28-22)32-13-24(4,26)27/h5-8,14-16,19H,9-13H2,1-4H3/t16?,19-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one?
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one has a molecular weight of 465.52 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one is sourced from PubChem (CID 159320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).