(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol

C16H17F2N3O — CID 129480535

IUPAC(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCCc1ncnc(N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1F
InChIInChI=1S/C16H17F2N3O/c1-2-13-15(18)16(20-9-19-13)21-8-12(22)7-14(21)10-4-3-5-11(17)6-10/h3-6,9,12,14,22H,2,7-8H2,1H3/t12-,14-/m0/s1
InChIKeyCIMSXGWJSXPNNB-JSGCOSHPSA-N
MW305.33 g/mol
LogP2.63
Rot. Bonds3

About (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol

(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129480535) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
PubChem CID129480535
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCCc1ncnc(N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1F
InChIInChI=1S/C16H17F2N3O/c1-2-13-15(18)16(20-9-19-13)21-8-12(22)7-14(21)10-4-3-5-11(17)6-10/h3-6,9,12,14,22H,2,7-8H2,1H3/t12-,14-/m0/s1
InChIKeyCIMSXGWJSXPNNB-JSGCOSHPSA-N
XLogP2.63
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-5-(3-fluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
CID 129447470
(3R,5R)-5-(3-fluorophenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129447312
(3S,5S)-5-(3-fluorophenyl)-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129480731
5-(3-fluorophenyl)-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 128970090
2-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 129448984
(3R,5S)-5-(3-fluorophenyl)-1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-ol
CID 129480601
5-(3-fluorophenyl)-1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-ol
CID 128975461
(3S,5R)-1-(5-chloro-2-pyridinyl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480765
(3S,5R)-5-(3-fluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 100710239
(3S,5S)-5-(3-fluorophenyl)-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
CID 125140969
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481641
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol (CID 129480535) is (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol is CCc1ncnc(N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1F.
What is the InChIKey of (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is CIMSXGWJSXPNNB-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-2-13-15(18)16(20-9-19-13)21-8-12(22)7-14(21)10-4-3-5-11(17)6-10/h3-6,9,12,14,22H,2,7-8H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol?
(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 305.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129480535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).