[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone

C18H19F2N3O2 — CID 129346643

IUPAC[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
SMILESCN(C)c1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H19F2N3O2/c1-22(2)12-5-6-21-16(8-12)18(25)23-10-13(24)9-17(23)11-3-4-14(19)15(20)7-11/h3-8,13,17,24H,9-10H2,1-2H3/t13-,17+/m0/s1
InChIKeyOIVHMLOCLQMYJR-SUMWQHHRSA-N
MW347.37 g/mol
LogP2.37
Rot. Bonds3

About [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone

[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone (PubChem CID 129346643) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
PubChem CID129346643
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
SMILESCN(C)c1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H19F2N3O2/c1-22(2)12-5-6-21-16(8-12)18(25)23-10-13(24)9-17(23)11-3-4-14(19)15(20)7-11/h3-8,13,17,24H,9-10H2,1-2H3/t13-,17+/m0/s1
InChIKeyOIVHMLOCLQMYJR-SUMWQHHRSA-N
XLogP2.37
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone?
The IUPAC name of [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone (CID 129346643) is [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone.
What is the SMILES notation for [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone?
The canonical SMILES for [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone is CN(C)c1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1.
What is the InChIKey of [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone?
The InChIKey is OIVHMLOCLQMYJR-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-22(2)12-5-6-21-16(8-12)18(25)23-10-13(24)9-17(23)11-3-4-14(19)15(20)7-11/h3-8,13,17,24H,9-10H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone?
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone has a molecular weight of 347.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 129346643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).