1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one

C28H29F2N5O — CID 12891588

IUPAC1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H29F2N5O/c29-22-9-5-20(6-10-22)19-35-27-25(3-1-15-31-27)33-28(35)32-24-13-17-34(18-14-24)16-2-4-26(36)21-7-11-23(30)12-8-21/h1,3,5-12,15,24H,2,4,13-14,16-19H2,(H,32,33)
InChIKeyXQJYIMNSODJKOR-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.30
Rot. Bonds9

About 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one (PubChem CID 12891588) has the molecular formula C28H29F2N5O and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
PubChem CID12891588
Molecular FormulaC28H29F2N5O
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H29F2N5O/c29-22-9-5-20(6-10-22)19-35-27-25(3-1-15-31-27)33-28(35)32-24-13-17-34(18-14-24)16-2-4-26(36)21-7-11-23(30)12-8-21/h1,3,5-12,15,24H,2,4,13-14,16-19H2,(H,32,33)
InChIKeyXQJYIMNSODJKOR-UHFFFAOYSA-N
XLogP5.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one (CID 12891588) is 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one is O=C(CCCN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is XQJYIMNSODJKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O/c29-22-9-5-20(6-10-22)19-35-27-25(3-1-15-31-27)33-28(35)32-24-13-17-34(18-14-24)16-2-4-26(36)21-7-11-23(30)12-8-21/h1,3,5-12,15,24H,2,4,13-14,16-19H2,(H,32,33).
What are the key properties of 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 489.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 12891588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).