(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H25F2N5O — CID 90851421

IUPAC(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1[nH]cnc1C(c1cc(F)cc(F)c1)C(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H25F2N5O/c1-13-20(26-12-25-13)19(14-7-15(22)9-16(23)8-14)21(2,3)27-11-18(29)28-6-4-5-17(28)10-24/h7-9,12,17,19,27H,4-6,11H2,1-3H3,(H,25,26)/t17-,19?/m0/s1
InChIKeyGVMIQEHECALXDF-KKFHFHRHSA-N
MW401.46 g/mol
LogP3.01
Rot. Bonds6

About (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 90851421) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID90851421
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1[nH]cnc1C(c1cc(F)cc(F)c1)C(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H25F2N5O/c1-13-20(26-12-25-13)19(14-7-15(22)9-16(23)8-14)21(2,3)27-11-18(29)28-6-4-5-17(28)10-24/h7-9,12,17,19,27H,4-6,11H2,1-3H3,(H,25,26)/t17-,19?/m0/s1
InChIKeyGVMIQEHECALXDF-KKFHFHRHSA-N
XLogP3.01
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 90851421) is (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is Cc1[nH]cnc1C(c1cc(F)cc(F)c1)C(C)(C)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GVMIQEHECALXDF-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-13-20(26-12-25-13)19(14-7-15(22)9-16(23)8-14)21(2,3)27-11-18(29)28-6-4-5-17(28)10-24/h7-9,12,17,19,27H,4-6,11H2,1-3H3,(H,25,26)/t17-,19?/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 401.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90851421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).