5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C22H22FN7 — CID 59613432

IUPAC5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(F)c3)cn2)cn1
InChIInChI=1S/C22H22FN7/c23-17-3-1-2-16(8-17)19-13-29-21(30-22-14-26-18(10-24)12-28-22)9-20(19)27-11-15-4-6-25-7-5-15/h1-3,8-9,12-15,25H,4-7,11H2,(H2,27,28,29,30)
InChIKeyPSLAAUOSIGCHPK-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.70
Rot. Bonds6

About 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 59613432) has the molecular formula C22H22FN7 and a molecular weight of 403.47 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID59613432
Molecular FormulaC22H22FN7
Molecular Weight403.47 g/mol
Exact Mass403.19
IUPAC Name5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(F)c3)cn2)cn1
InChIInChI=1S/C22H22FN7/c23-17-3-1-2-16(8-17)19-13-29-21(30-22-14-26-18(10-24)12-28-22)9-20(19)27-11-15-4-6-25-7-5-15/h1-3,8-9,12-15,25H,4-7,11H2,(H2,27,28,29,30)
InChIKeyPSLAAUOSIGCHPK-UHFFFAOYSA-N
XLogP3.70
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 59613432) is 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(F)c3)cn2)cn1.
What is the InChIKey of 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is PSLAAUOSIGCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7/c23-17-3-1-2-16(8-17)19-13-29-21(30-22-14-26-18(10-24)12-28-22)9-20(19)27-11-15-4-6-25-7-5-15/h1-3,8-9,12-15,25H,4-7,11H2,(H2,27,28,29,30).
What are the key properties of 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 403.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59613432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).