(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol

C16H17F2N3O2 — CID 100615084

IUPAC(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
SMILESCCOc1cc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C16H17F2N3O2/c1-2-23-16-7-15(19-9-20-16)21-8-11(22)6-14(21)10-3-4-12(17)13(18)5-10/h3-5,7,9,11,14,22H,2,6,8H2,1H3/t11-,14+/m0/s1
InChIKeyZWUQEEGTUZHZSQ-SMDDNHRTSA-N
MW321.33 g/mol
LogP2.47
Rot. Bonds4

About (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol

(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 100615084) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID100615084
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
SMILESCCOc1cc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)ncn1
InChIInChI=1S/C16H17F2N3O2/c1-2-23-16-7-15(19-9-20-16)21-8-11(22)6-14(21)10-3-4-12(17)13(18)5-10/h3-5,7,9,11,14,22H,2,6,8H2,1H3/t11-,14+/m0/s1
InChIKeyZWUQEEGTUZHZSQ-SMDDNHRTSA-N
XLogP2.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 128963877
(3R,5R)-1-(6-ethoxypyrimidin-4-yl)-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 100614986
(3R,5R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350498
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
6-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 129350510
5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 128963738
5-(3,4-difluorophenyl)-1-(4,5-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128975512
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
5-(4-fluorophenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 128975590
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129352436
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 100684056
(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 124738521

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol (CID 100615084) is (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol is CCOc1cc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)ncn1.
What is the InChIKey of (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is ZWUQEEGTUZHZSQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-2-23-16-7-15(19-9-20-16)21-8-11(22)6-14(21)10-3-4-12(17)13(18)5-10/h3-5,7,9,11,14,22H,2,6,8H2,1H3/t11-,14+/m0/s1.
What are the key properties of (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol?
(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 321.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 100615084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).