[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate

C26H29FN4O3 — CID 135281795

IUPAC[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@](N)(c3cccc(C#N)c3)C3CC3)ccc2F)C1
InChIInChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-17(5-8-22(23)27)9-10-26(29,19-6-7-19)20-4-2-3-18(11-20)14-28/h2-5,8,11-12,19,21,24,30H,6-7,9-10,13,15,29H2,1H3,(H,31,33)/t21-,24-,26+/m1/s1
InChIKeySHHYRRBHQQWKCK-QQSVUBKYSA-N
MW464.54 g/mol
LogP3.13
Rot. Bonds8

About [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 135281795) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
PubChem CID135281795
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@](N)(c3cccc(C#N)c3)C3CC3)ccc2F)C1
InChIInChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-17(5-8-22(23)27)9-10-26(29,19-6-7-19)20-4-2-3-18(11-20)14-28/h2-5,8,11-12,19,21,24,30H,6-7,9-10,13,15,29H2,1H3,(H,31,33)/t21-,24-,26+/m1/s1
InChIKeySHHYRRBHQQWKCK-QQSVUBKYSA-N
XLogP3.13
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 135281910
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-cyanophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359523
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359547
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 137359590
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 137359621
[(3R)-1-[(2S)-2-(3-cyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70276688
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70280019
ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate
CID 122460541
(2R,4R)-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 135281718
tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate
CID 135281779
(2R,4R)-N-[5-[3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide
CID 135281781
Tert-butyl 2-[[5-[3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate
CID 135281784

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 135281795) is [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CN[C@@H](C(=O)Nc2cc(CC[C@@](N)(c3cccc(C#N)c3)C3CC3)ccc2F)C1.
What is the InChIKey of [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is SHHYRRBHQQWKCK-QQSVUBKYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-17(5-8-22(23)27)9-10-26(29,19-6-7-19)20-4-2-3-18(11-20)14-28/h2-5,8,11-12,19,21,24,30H,6-7,9-10,13,15,29H2,1H3,(H,31,33)/t21-,24-,26+/m1/s1.
What are the key properties of [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
[(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 464.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[[5-[(3S)-3-amino-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 135281795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).