(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol

C21H21F2NO3 — CID 68897179

IUPAC(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
SMILESOc1cccc([C@@H]2C=C(c3cc(F)ccc3F)CN2C(O)[C@@H](O)C2CC2)c1
InChIInChI=1S/C21H21F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-21,25-27H,4-5,11H2/t19-,20-,21?/m0/s1
InChIKeySLLHRSIHIPMSMR-AHTKWCMKSA-N
MW373.40 g/mol
LogP3.20
Rot. Bonds5

About (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol

(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol (PubChem CID 68897179) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
PubChem CID68897179
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
SMILESOc1cccc([C@@H]2C=C(c3cc(F)ccc3F)CN2C(O)[C@@H](O)C2CC2)c1
InChIInChI=1S/C21H21F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-21,25-27H,4-5,11H2/t19-,20-,21?/m0/s1
InChIKeySLLHRSIHIPMSMR-AHTKWCMKSA-N
XLogP3.20
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,5-difluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]phenol
CID 142843142
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
CID 68898905
3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
CID 142842930
2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
CID 68896595
3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol
CID 142843052
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]butanamide
CID 142842983
4-(2,5-difluorophenyl)-1-methyl-2-(3-methylphenyl)-2,5-dihydropyrrole
CID 142843060
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641352
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641187
2-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylbutanamide
CID 68897092
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol (CID 68897179) is (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol is Oc1cccc([C@@H]2C=C(c3cc(F)ccc3F)CN2C(O)[C@@H](O)C2CC2)c1.
What is the InChIKey of (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol?
The InChIKey is SLLHRSIHIPMSMR-AHTKWCMKSA-N. The full InChI is InChI=1S/C21H21F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-21,25-27H,4-5,11H2/t19-,20-,21?/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol?
(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol has a molecular weight of 373.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol is sourced from PubChem (CID 68897179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).