4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile

C25H33FN6 — CID 144862802

IUPAC4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile
SMILESCNCc1nc(N2CCC(C)(F)CC2)c(-c2ccc(C#N)cc2)cc1NC[C@H]1CCNC1
InChIInChI=1S/C25H33FN6/c1-25(26)8-11-32(12-9-25)24-21(20-5-3-18(14-27)4-6-20)13-22(23(31-24)17-28-2)30-16-19-7-10-29-15-19/h3-6,13,19,28-30H,7-12,15-17H2,1-2H3/t19-/m0/s1
InChIKeyOZLJBZXPASNDBR-IBGZPJMESA-N
MW436.58 g/mol
LogP3.69
Rot. Bonds7

About 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile

4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile (PubChem CID 144862802) has the molecular formula C25H33FN6 and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile
PubChem CID144862802
Molecular FormulaC25H33FN6
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC Name4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile
SMILESCNCc1nc(N2CCC(C)(F)CC2)c(-c2ccc(C#N)cc2)cc1NC[C@H]1CCNC1
InChIInChI=1S/C25H33FN6/c1-25(26)8-11-32(12-9-25)24-21(20-5-3-18(14-27)4-6-20)13-22(23(31-24)17-28-2)30-16-19-7-10-29-15-19/h3-6,13,19,28-30H,7-12,15-17H2,1-2H3/t19-/m0/s1
InChIKeyOZLJBZXPASNDBR-IBGZPJMESA-N
XLogP3.69
TPSA76.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile (CID 144862802) is 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile is CNCc1nc(N2CCC(C)(F)CC2)c(-c2ccc(C#N)cc2)cc1NC[C@H]1CCNC1.
What is the InChIKey of 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile?
The InChIKey is OZLJBZXPASNDBR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33FN6/c1-25(26)8-11-32(12-9-25)24-21(20-5-3-18(14-27)4-6-20)13-22(23(31-24)17-28-2)30-16-19-7-10-29-15-19/h3-6,13,19,28-30H,7-12,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile?
4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile has a molecular weight of 436.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-(methylaminomethyl)-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 144862802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).