N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29FN4O3 — CID 91668980

IUPACN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O3/c1-16(26-17(2)29)18-3-5-19(6-4-18)31-20-8-10-28(15-20)21-7-9-25-23(22(21)24)27-11-13-30-14-12-27/h3-7,9,16,20H,8,10-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1
InChIKeyBWLKQGXNPHWXGA-OXJNMPFZSA-N
MW428.51 g/mol
LogP2.91
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668980) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668980
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)c3F)C2)cc1
InChIInChI=1S/C23H29FN4O3/c1-16(26-17(2)29)18-3-5-19(6-4-18)31-20-8-10-28(15-20)21-7-9-25-23(22(21)24)27-11-13-30-14-12-27/h3-7,9,16,20H,8,10-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1
InChIKeyBWLKQGXNPHWXGA-OXJNMPFZSA-N
XLogP2.91
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.91
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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668980) is N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BWLKQGXNPHWXGA-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-16(26-17(2)29)18-3-5-19(6-4-18)31-20-8-10-28(15-20)21-7-9-25-23(22(21)24)27-11-13-30-14-12-27/h3-7,9,16,20H,8,10-15H2,1-2H3,(H,26,29)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.91, 6 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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).