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

C21H25F3N4O2 — CID 91668687

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(F)F)c3F)C2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-13(27-14(2)29)15-3-5-16(6-4-15)30-17-8-10-28(12-17)18-7-9-25-21(20(18)24)26-11-19(22)23/h3-7,9,13,17,19H,8,10-12H2,1-2H3,(H,25,26)(H,27,29)/t13-,17+/m0/s1
InChIKeyFKZRNZAIDZYSTD-SUMWQHHRSA-N
MW422.45 g/mol
LogP3.75
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668687) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668687
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(F)F)c3F)C2)cc1
InChIInChI=1S/C21H25F3N4O2/c1-13(27-14(2)29)15-3-5-16(6-4-15)30-17-8-10-28(12-17)18-7-9-25-21(20(18)24)26-11-19(22)23/h3-7,9,13,17,19H,8,10-12H2,1-2H3,(H,25,26)(H,27,29)/t13-,17+/m0/s1
InChIKeyFKZRNZAIDZYSTD-SUMWQHHRSA-N
XLogP3.75
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668687) is N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(F)F)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is FKZRNZAIDZYSTD-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-13(27-14(2)29)15-3-5-16(6-4-15)30-17-8-10-28(12-17)18-7-9-25-21(20(18)24)26-11-19(22)23/h3-7,9,13,17,19H,8,10-12H2,1-2H3,(H,25,26)(H,27,29)/t13-,17+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).