2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile

C17H15F2N3O — CID 100684056

IUPAC2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1C#N
InChIInChI=1S/C17H15F2N3O/c1-10-4-5-21-17(13(10)8-20)22-9-12(23)7-16(22)11-2-3-14(18)15(19)6-11/h2-6,12,16,23H,7,9H2,1H3/t12-,16+/m0/s1
InChIKeyMULVDMFBFXNWIK-BLLLJJGKSA-N
MW315.32 g/mol
LogP2.85
Rot. Bonds2

About 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile

2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 100684056) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID100684056
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1C#N
InChIInChI=1S/C17H15F2N3O/c1-10-4-5-21-17(13(10)8-20)22-9-12(23)7-16(22)11-2-3-14(18)15(19)6-11/h2-6,12,16,23H,7,9H2,1H3/t12-,16+/m0/s1
InChIKeyMULVDMFBFXNWIK-BLLLJJGKSA-N
XLogP2.85
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile (CID 100684056) is 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile is Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1C#N.
What is the InChIKey of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is MULVDMFBFXNWIK-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-10-4-5-21-17(13(10)8-20)22-9-12(23)7-16(22)11-2-3-14(18)15(19)6-11/h2-6,12,16,23H,7,9H2,1H3/t12-,16+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile?
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 315.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 100684056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).