6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile

C19H18FN5O — CID 75410778

IUPAC6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc2nc(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H18FN5O/c1-12-2-4-15-16(6-12)24-18(23-15)11-26-17-10-25(9-14(17)20)19-5-3-13(7-21)8-22-19/h2-6,8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyNVTRMAMBWJAXLX-PBHICJAKSA-N
MW351.39 g/mol
LogP2.88
Rot. Bonds4

About 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile

6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 75410778) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID75410778
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc2nc(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C19H18FN5O/c1-12-2-4-15-16(6-12)24-18(23-15)11-26-17-10-25(9-14(17)20)19-5-3-13(7-21)8-22-19/h2-6,8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1
InChIKeyNVTRMAMBWJAXLX-PBHICJAKSA-N
XLogP2.88
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 75410778) is 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile is Cc1ccc2nc(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NVTRMAMBWJAXLX-PBHICJAKSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12-2-4-15-16(6-12)24-18(23-15)11-26-17-10-25(9-14(17)20)19-5-3-13(7-21)8-22-19/h2-6,8,14,17H,9-11H2,1H3,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 351.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-3-fluoro-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 75410778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).