N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C28H28F2N4O3 — CID 91668886

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C(=O)N4CCc5c4ccc(F)c5F)c3)C2)cc1
InChIInChI=1S/C28H28F2N4O3/c1-17(32-18(2)35)19-3-5-21(6-4-19)37-22-10-13-33(16-22)20-9-12-31-25(15-20)28(36)34-14-11-23-26(34)8-7-24(29)27(23)30/h3-9,12,15,17,22H,10-11,13-14,16H2,1-2H3,(H,32,35)/t17-,22+/m0/s1
InChIKeyNSTDKSNPMKVWJF-HTAPYJJXSA-N
MW506.55 g/mol
LogP4.42
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668886) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668886
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C(=O)N4CCc5c4ccc(F)c5F)c3)C2)cc1
InChIInChI=1S/C28H28F2N4O3/c1-17(32-18(2)35)19-3-5-21(6-4-19)37-22-10-13-33(16-22)20-9-12-31-25(15-20)28(36)34-14-11-23-26(34)8-7-24(29)27(23)30/h3-9,12,15,17,22H,10-11,13-14,16H2,1-2H3,(H,32,35)/t17-,22+/m0/s1
InChIKeyNSTDKSNPMKVWJF-HTAPYJJXSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668886) is N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(C(=O)N4CCc5c4ccc(F)c5F)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is NSTDKSNPMKVWJF-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-17(32-18(2)35)19-3-5-21(6-4-19)37-22-10-13-33(16-22)20-9-12-31-25(15-20)28(36)34-14-11-23-26(34)8-7-24(29)27(23)30/h3-9,12,15,17,22H,10-11,13-14,16H2,1-2H3,(H,32,35)/t17-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 506.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(4,5-difluoro-2,3-dihydroindole-1-carbonyl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).