N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29FN4O4 — CID 91824974

IUPACN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCOCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O4/c1-15(27-16(2)29)17-3-5-18(6-4-17)31-20-7-10-28(13-20)22-21(24)23(26-14-25-22)32-19-8-11-30-12-9-19/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1
InChIKeyRJCVLUPAIATRQR-MGPUTAFESA-N
MW444.51 g/mol
LogP3.03
Rot. Bonds7

About N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824974) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91824974
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCOCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O4/c1-15(27-16(2)29)17-3-5-18(6-4-17)31-20-7-10-28(13-20)22-21(24)23(26-14-25-22)32-19-8-11-30-12-9-19/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1
InChIKeyRJCVLUPAIATRQR-MGPUTAFESA-N
XLogP3.03
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824968
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825223
N-[(1S)-1-[4-[(3R)-1-[6-(dimethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825088
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methoxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825244
N-[(1S)-1-[4-[(3R)-1-[4-(dimethylamino)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668669
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668951
1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
CID 91824902
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 91824877
N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668973
N-[1-[4-[1-[2-fluoro-4-(oxolan-3-yloxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123701770

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824974) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCOCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is RJCVLUPAIATRQR-MGPUTAFESA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-15(27-16(2)29)17-3-5-18(6-4-17)31-20-7-10-28(13-20)22-21(24)23(26-14-25-22)32-19-8-11-30-12-9-19/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,27,29)/t15-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(oxan-4-yloxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).