4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole

C19H33F2N3OS — CID 161335339

IUPAC4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole
SMILESCC(C)[C@H](C[S@@](=O)C(C)(C)C)c1cn(C[C@H]2CCN(CC(F)F)C2)cn1
InChIInChI=1S/C19H33F2N3OS/c1-14(2)16(12-26(25)19(3,4)5)17-10-24(13-22-17)9-15-6-7-23(8-15)11-18(20)21/h10,13-16,18H,6-9,11-12H2,1-5H3/t15-,16-,26+/m0/s1
InChIKeyFWUKXOCFHZJBBZ-YPUXHCPYSA-N
MW389.56 g/mol
LogP3.76
Rot. Bonds8

About 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole

4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole (PubChem CID 161335339) has the molecular formula C19H33F2N3OS and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole.

Molecular Properties

Compound Name4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole
PubChem CID161335339
Molecular FormulaC19H33F2N3OS
Molecular Weight389.56 g/mol
Exact Mass389.23
IUPAC Name4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole
SMILESCC(C)[C@H](C[S@@](=O)C(C)(C)C)c1cn(C[C@H]2CCN(CC(F)F)C2)cn1
InChIInChI=1S/C19H33F2N3OS/c1-14(2)16(12-26(25)19(3,4)5)17-10-24(13-22-17)9-15-6-7-23(8-15)11-18(20)21/h10,13-16,18H,6-9,11-12H2,1-5H3/t15-,16-,26+/m0/s1
InChIKeyFWUKXOCFHZJBBZ-YPUXHCPYSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole?
The IUPAC name of 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole (CID 161335339) is 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole.
What is the SMILES notation for 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole?
The canonical SMILES for 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole is CC(C)[C@H](C[S@@](=O)C(C)(C)C)c1cn(C[C@H]2CCN(CC(F)F)C2)cn1.
What is the InChIKey of 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole?
The InChIKey is FWUKXOCFHZJBBZ-YPUXHCPYSA-N. The full InChI is InChI=1S/C19H33F2N3OS/c1-14(2)16(12-26(25)19(3,4)5)17-10-24(13-22-17)9-15-6-7-23(8-15)11-18(20)21/h10,13-16,18H,6-9,11-12H2,1-5H3/t15-,16-,26+/m0/s1.
What are the key properties of 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole?
4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole has a molecular weight of 389.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(R)-tert-butylsulfinyl]-3-methylbutan-2-yl]-1-[[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methyl]imidazole is sourced from PubChem (CID 161335339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).