4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

C23H23FN6O2 — CID 118626766

IUPAC4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1
InChIInChI=1S/C23H23FN6O2/c1-14-21(23(31)29-9-3-4-17(26)13-29)28-22(15-5-6-16(11-25)19(24)10-15)30(14)18-7-8-20(32-2)27-12-18/h5-8,10,12,17H,3-4,9,13,26H2,1-2H3/t17-/m1/s1
InChIKeyRTYJVHXTXJLFJY-QGZVFWFLSA-N
MW434.48 g/mol
LogP2.83
Rot. Bonds4

About 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626766) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626766
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1
InChIInChI=1S/C23H23FN6O2/c1-14-21(23(31)29-9-3-4-17(26)13-29)28-22(15-5-6-16(11-25)19(24)10-15)30(14)18-7-8-20(32-2)27-12-18/h5-8,10,12,17H,3-4,9,13,26H2,1-2H3/t17-/m1/s1
InChIKeyRTYJVHXTXJLFJY-QGZVFWFLSA-N
XLogP2.83
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (CID 118626766) is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cn1.
What is the InChIKey of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is RTYJVHXTXJLFJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-21(23(31)29-9-3-4-17(26)13-29)28-22(15-5-6-16(11-25)19(24)10-15)30(14)18-7-8-20(32-2)27-12-18/h5-8,10,12,17H,3-4,9,13,26H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).