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

C23H29FN4O3 — CID 91824878

IUPACN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O3/c1-3-20(29)27-15(2)17-6-8-18(9-7-17)31-19-10-11-28(12-19)22-21(24)23(26-14-25-22)30-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H,27,29)/t15-,19?/m0/s1
InChIKeyQECPSDQAZHGUNJ-FUKCDUGKSA-N
MW428.51 g/mol
LogP3.65
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 91824878) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
PubChem CID91824878
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O3/c1-3-20(29)27-15(2)17-6-8-18(9-7-17)31-19-10-11-28(12-19)22-21(24)23(26-14-25-22)30-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H,27,29)/t15-,19?/m0/s1
InChIKeyQECPSDQAZHGUNJ-FUKCDUGKSA-N
XLogP3.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.65
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-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 91824878) is N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is CCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
The InChIKey is QECPSDQAZHGUNJ-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-3-20(29)27-15(2)17-6-8-18(9-7-17)31-19-10-11-28(12-19)22-21(24)23(26-14-25-22)30-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H,27,29)/t15-,19?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?
N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 428.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 91824878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).