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

C22H27FN4O3 — CID 86303053

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C22H27FN4O3/c1-14(26-15(2)28)17-5-7-18(8-6-17)30-19-9-10-27(11-19)21-20(23)22(25-13-24-21)29-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyNAKXGXGRFDWVMC-IFXJQAMLSA-N
MW414.48 g/mol
LogP3.26
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303053) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303053
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C22H27FN4O3/c1-14(26-15(2)28)17-5-7-18(8-6-17)30-19-9-10-27(11-19)21-20(23)22(25-13-24-21)29-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1
InChIKeyNAKXGXGRFDWVMC-IFXJQAMLSA-N
XLogP3.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.26
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-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303053) is N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is NAKXGXGRFDWVMC-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-14(26-15(2)28)17-5-7-18(8-6-17)30-19-9-10-27(11-19)21-20(23)22(25-13-24-21)29-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,26,28)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 3.26, 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-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).