1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone

C35H32FN7O3 — CID 118335890

IUPAC1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C35H32FN7O3/c1-22(44)29-18-41(31-9-8-26(13-28(29)31)40-27-14-37-21-38-15-27)20-35(46)43-17-25(36)12-32(43)33(45)11-23-5-4-6-24-16-42(19-30(23)24)34-7-2-3-10-39-34/h2-10,13-15,18,21,25,32,40H,11-12,16-17,19-20H2,1H3/t25-,32+/m1/s1
InChIKeyHIKAVSNRDVUNRI-GOXGLGGOSA-N
MW617.69 g/mol
LogP5.04
Rot. Bonds9

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone

1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone (PubChem CID 118335890) has the molecular formula C35H32FN7O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone
PubChem CID118335890
Molecular FormulaC35H32FN7O3
Molecular Weight617.69 g/mol
Exact Mass617.26
IUPAC Name1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C35H32FN7O3/c1-22(44)29-18-41(31-9-8-26(13-28(29)31)40-27-14-37-21-38-15-27)20-35(46)43-17-25(36)12-32(43)33(45)11-23-5-4-6-24-16-42(19-30(23)24)34-7-2-3-10-39-34/h2-10,13-15,18,21,25,32,40H,11-12,16-17,19-20H2,1H3/t25-,32+/m1/s1
InChIKeyHIKAVSNRDVUNRI-GOXGLGGOSA-N
XLogP5.04
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone (CID 118335890) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc3c2CN(c2ccccn2)C3)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone?
The InChIKey is HIKAVSNRDVUNRI-GOXGLGGOSA-N. The full InChI is InChI=1S/C35H32FN7O3/c1-22(44)29-18-41(31-9-8-26(13-28(29)31)40-27-14-37-21-38-15-27)20-35(46)43-17-25(36)12-32(43)33(45)11-23-5-4-6-24-16-42(19-30(23)24)34-7-2-3-10-39-34/h2-10,13-15,18,21,25,32,40H,11-12,16-17,19-20H2,1H3/t25-,32+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone?
1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone has a molecular weight of 617.69 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)ethanone is sourced from PubChem (CID 118335890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).