[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

C22H20ClFN4O — CID 163385759

IUPAC[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-17-3-4-18(27-15-17)14-22(24)7-12-28(13-8-22)21(29)19-2-1-9-26-20(19)16-5-10-25-11-6-16/h1-6,9-11,15H,7-8,12-14H2
InChIKeySIBOLUKYDWBVSZ-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.38
Rot. Bonds4

About [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (PubChem CID 163385759) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
PubChem CID163385759
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H20ClFN4O/c23-17-3-4-18(27-15-17)14-22(24)7-12-28(13-8-22)21(29)19-2-1-9-26-20(19)16-5-10-25-11-6-16/h1-6,9-11,15H,7-8,12-14H2
InChIKeySIBOLUKYDWBVSZ-UHFFFAOYSA-N
XLogP4.38
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (CID 163385759) is [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(Cl)cn2)CC1.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The InChIKey is SIBOLUKYDWBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-17-3-4-18(27-15-17)14-22(24)7-12-28(13-8-22)21(29)19-2-1-9-26-20(19)16-5-10-25-11-6-16/h1-6,9-11,15H,7-8,12-14H2.
What are the key properties of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone has a molecular weight of 410.88 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).