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

C30H29F2N7O3 — CID 165129519

IUPAC(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C30H29F2N7O3/c1-18-5-7-19(8-6-18)26-16-38(36-35-26)14-21-4-2-3-20-13-37(15-24(20)21)27(40)10-22-9-25(34-28(22)41)29(42)39-17-30(31,32)11-23(39)12-33/h2-8,16,22-23,25H,9-11,13-15,17H2,1H3,(H,34,41)/t22-,23-,25-/m0/s1
InChIKeyOECKCPBALSRAKY-LSQMVHIFSA-N
MW573.60 g/mol
LogP2.80
Rot. Bonds6

About (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 165129519) has the molecular formula C30H29F2N7O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID165129519
Molecular FormulaC30H29F2N7O3
Molecular Weight573.60 g/mol
Exact Mass573.23
IUPAC Name(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C30H29F2N7O3/c1-18-5-7-19(8-6-18)26-16-38(36-35-26)14-21-4-2-3-20-13-37(15-24(20)21)27(40)10-22-9-25(34-28(22)41)29(42)39-17-30(31,32)11-23(39)12-33/h2-8,16,22-23,25H,9-11,13-15,17H2,1H3,(H,34,41)/t22-,23-,25-/m0/s1
InChIKeyOECKCPBALSRAKY-LSQMVHIFSA-N
XLogP2.80
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 165129519) is (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is OECKCPBALSRAKY-LSQMVHIFSA-N. The full InChI is InChI=1S/C30H29F2N7O3/c1-18-5-7-19(8-6-18)26-16-38(36-35-26)14-21-4-2-3-20-13-37(15-24(20)21)27(40)10-22-9-25(34-28(22)41)29(42)39-17-30(31,32)11-23(39)12-33/h2-8,16,22-23,25H,9-11,13-15,17H2,1H3,(H,34,41)/t22-,23-,25-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-[[4-(4-methylphenyl)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-[[4-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 573.60 g/mol, XLogP of 2.80, 6 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-(4-methylphenyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165129519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).