(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C29H31FN6O — CID 21050213

IUPAC(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31FN6O/c30-29(13-19-34(20-14-29)21-22-7-2-1-3-8-22)28(37)35-17-11-23(12-18-35)36-26-25(10-6-16-32-26)33-27(36)24-9-4-5-15-31-24/h1-10,15-16,23H,11-14,17-21H2
InChIKeyVDXFTLBKOUDINB-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.66
Rot. Bonds5

About (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050213) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID21050213
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31FN6O/c30-29(13-19-34(20-14-29)21-22-7-2-1-3-8-22)28(37)35-17-11-23(12-18-35)36-26-25(10-6-16-32-26)33-27(36)24-9-4-5-15-31-24/h1-10,15-16,23H,11-14,17-21H2
InChIKeyVDXFTLBKOUDINB-UHFFFAOYSA-N
XLogP4.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050213) is (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is O=C(N1CCC(n2c(-c3ccccn3)nc3cccnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is VDXFTLBKOUDINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c30-29(13-19-34(20-14-29)21-22-7-2-1-3-8-22)28(37)35-17-11-23(12-18-35)36-26-25(10-6-16-32-26)33-27(36)24-9-4-5-15-31-24/h1-10,15-16,23H,11-14,17-21H2.
What are the key properties of (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
(1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 498.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-fluoropiperidin-4-yl)-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).