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

C23H29F3N4O3 — CID 118919495

IUPAC2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C23H29F3N4O3/c1-14(2)29-21(31)15(3)16-5-7-17(8-6-16)33-18-9-10-30(11-18)20-19(24)22(28-13-27-20)32-12-23(4,25)26/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,31)/t15?,18-/m1/s1
InChIKeyOJXKIBRQQYUGSU-KPMSDPLLSA-N
MW466.50 g/mol
LogP3.94
Rot. Bonds9

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

2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide (PubChem CID 118919495) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
PubChem CID118919495
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1
InChIInChI=1S/C23H29F3N4O3/c1-14(2)29-21(31)15(3)16-5-7-17(8-6-16)33-18-9-10-30(11-18)20-19(24)22(28-13-27-20)32-12-23(4,25)26/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,31)/t15?,18-/m1/s1
InChIKeyOJXKIBRQQYUGSU-KPMSDPLLSA-N
XLogP3.94
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.94
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-(2-fluoroethyl)propanamide
CID 118919489
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-5-methylhexan-3-one
CID 159320491
2-[4-[1-[5-chloro-6-(2-hydroxypropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide
CID 134372107
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
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-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
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
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-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824974
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825244

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-propan-2-ylpropanamide?
The IUPAC name of 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide (CID 118919495) is 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide is CC(C)NC(=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]-N-propan-2-ylpropanamide?
The InChIKey is OJXKIBRQQYUGSU-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-14(2)29-21(31)15(3)16-5-7-17(8-6-16)33-18-9-10-30(11-18)20-19(24)22(28-13-27-20)32-12-23(4,25)26/h5-8,13-15,18H,9-12H2,1-4H3,(H,29,31)/t15?,18-/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-propan-2-ylpropanamide?
2-[4-[(3R)-1-[6-(2,2-difluoropropoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-propan-2-ylpropanamide has a molecular weight of 466.50 g/mol, XLogP of 3.94, 9 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-propan-2-ylpropanamide is sourced from PubChem (CID 118919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).