2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide

C22H26F4N4O3 — CID 118919489

IUPAC2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
SMILESCC(C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H26F4N4O3/c1-14(20(31)27-9-8-23)15-3-5-16(6-4-15)33-17-7-10-30(11-17)19-18(24)21(29-13-28-19)32-12-22(2,25)26/h3-6,13-14,17H,7-12H2,1-2H3,(H,27,31)/t14?,17-/m1/s1
InChIKeyGXTLUQMDJBVSIN-FBMWCMRBSA-N
MW470.47 g/mol
LogP3.50
Rot. Bonds10

About 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide

2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide (PubChem CID 118919489) has the molecular formula C22H26F4N4O3 and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
PubChem CID118919489
Molecular FormulaC22H26F4N4O3
Molecular Weight470.47 g/mol
Exact Mass470.19
IUPAC Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide
SMILESCC(C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C22H26F4N4O3/c1-14(20(31)27-9-8-23)15-3-5-16(6-4-15)33-17-7-10-30(11-17)19-18(24)21(29-13-28-19)32-12-22(2,25)26/h3-6,13-14,17H,7-12H2,1-2H3,(H,27,31)/t14?,17-/m1/s1
InChIKeyGXTLUQMDJBVSIN-FBMWCMRBSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
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]-5-methylhexan-3-one
CID 159320491
N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
CID 144745072
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
CID 123382122
N-butan-2-yl-2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 123858132
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
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
CID 91824902
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 134372107
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-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067

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]-N-(2-fluoroethyl)propanamide?
The IUPAC name of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide (CID 118919489) is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide?
The canonical SMILES for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide is CC(C(=O)NCCF)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]-N-(2-fluoroethyl)propanamide?
The InChIKey is GXTLUQMDJBVSIN-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H26F4N4O3/c1-14(20(31)27-9-8-23)15-3-5-16(6-4-15)33-17-7-10-30(11-17)19-18(24)21(29-13-28-19)32-12-22(2,25)26/h3-6,13-14,17H,7-12H2,1-2H3,(H,27,31)/t14?,17-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide?
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2-fluoroethyl)propanamide has a molecular weight of 470.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 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]-N-(2-fluoroethyl)propanamide is sourced from PubChem (CID 118919489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).