(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C25H27F2N7O4 — CID 165129635

IUPAC(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOCc1cnnn1Cc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C25H27F2N7O4/c1-38-13-19-9-29-31-34(19)11-16-4-2-3-15-10-32(12-20(15)16)22(35)6-17-5-21(30-23(17)36)24(37)33-14-25(26,27)7-18(33)8-28/h2-4,9,17-18,21H,5-7,10-14H2,1H3,(H,30,36)/t17-,18-,21-/m0/s1
InChIKeyAAOAHJVPMCPHMB-WFXMLNOXSA-N
MW527.53 g/mol
LogP0.97
Rot. Bonds7

About (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 165129635) has the molecular formula C25H27F2N7O4 and a molecular weight of 527.53 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID165129635
Molecular FormulaC25H27F2N7O4
Molecular Weight527.53 g/mol
Exact Mass527.21
IUPAC Name(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOCc1cnnn1Cc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C25H27F2N7O4/c1-38-13-19-9-29-31-34(19)11-16-4-2-3-15-10-32(12-20(15)16)22(35)6-17-5-21(30-23(17)36)24(37)33-14-25(26,27)7-18(33)8-28/h2-4,9,17-18,21H,5-7,10-14H2,1H3,(H,30,36)/t17-,18-,21-/m0/s1
InChIKeyAAOAHJVPMCPHMB-WFXMLNOXSA-N
XLogP0.97
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 165129635) is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is COCc1cnnn1Cc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is AAOAHJVPMCPHMB-WFXMLNOXSA-N. The full InChI is InChI=1S/C25H27F2N7O4/c1-38-13-19-9-29-31-34(19)11-16-4-2-3-15-10-32(12-20(15)16)22(35)6-17-5-21(30-23(17)36)24(37)33-14-25(26,27)7-18(33)8-28/h2-4,9,17-18,21H,5-7,10-14H2,1H3,(H,30,36)/t17-,18-,21-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 527.53 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[5-(methoxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165129635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).