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

C24H25F2N7O3 — CID 165129554

IUPAC(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cn(Cc2cccc3c2CN(C(=O)C[C@@H]2C[C@@H](C(=O)N4CC(F)(F)C[C@H]4C#N)NC2=O)C3)nn1
InChIInChI=1S/C24H25F2N7O3/c1-14-9-32(30-29-14)11-16-4-2-3-15-10-31(12-19(15)16)21(34)6-17-5-20(28-22(17)35)23(36)33-13-24(25,26)7-18(33)8-27/h2-4,9,17-18,20H,5-7,10-13H2,1H3,(H,28,35)/t17-,18-,20-/m0/s1
InChIKeyWQHNPWMHTZTCFG-BJLQDIEVSA-N
MW497.51 g/mol
LogP1.13
Rot. Bonds5

About (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-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-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 165129554) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-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-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID165129554
Molecular FormulaC24H25F2N7O3
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1cn(Cc2cccc3c2CN(C(=O)C[C@@H]2C[C@@H](C(=O)N4CC(F)(F)C[C@H]4C#N)NC2=O)C3)nn1
InChIInChI=1S/C24H25F2N7O3/c1-14-9-32(30-29-14)11-16-4-2-3-15-10-31(12-19(15)16)21(34)6-17-5-20(28-22(17)35)23(36)33-13-24(25,26)7-18(33)8-27/h2-4,9,17-18,20H,5-7,10-13H2,1H3,(H,28,35)/t17-,18-,20-/m0/s1
InChIKeyWQHNPWMHTZTCFG-BJLQDIEVSA-N
XLogP1.13
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-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-[(4-methyltriazol-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-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 165129554) is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-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-[(4-methyltriazol-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-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1cn(Cc2cccc3c2CN(C(=O)C[C@@H]2C[C@@H](C(=O)N4CC(F)(F)C[C@H]4C#N)NC2=O)C3)nn1.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is WQHNPWMHTZTCFG-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-14-9-32(30-29-14)11-16-4-2-3-15-10-31(12-19(15)16)21(34)6-17-5-20(28-22(17)35)23(36)33-13-24(25,26)7-18(33)8-27/h2-4,9,17-18,20H,5-7,10-13H2,1H3,(H,28,35)/t17-,18-,20-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-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-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 497.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[(4-methyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165129554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).