[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

C25H26ClFN4O2 — CID 118211128

IUPAC[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H26ClFN4O2/c1-15(2)19-14-29-23(18-11-16(26)3-4-21(18)27)12-24(19)30-22-5-8-28-13-20(22)25(33)31-9-6-17(32)7-10-31/h3-5,8,11-15,17,32H,6-7,9-10H2,1-2H3,(H,28,29,30)
InChIKeyKJPQSFYYXOYKIT-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.40
Rot. Bonds5

About [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 118211128) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID118211128
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C25H26ClFN4O2/c1-15(2)19-14-29-23(18-11-16(26)3-4-21(18)27)12-24(19)30-22-5-8-28-13-20(22)25(33)31-9-6-17(32)7-10-31/h3-5,8,11-15,17,32H,6-7,9-10H2,1-2H3,(H,28,29,30)
InChIKeyKJPQSFYYXOYKIT-UHFFFAOYSA-N
XLogP5.40
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (CID 118211128) is [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N1CCC(O)CC1.
What is the InChIKey of [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is KJPQSFYYXOYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-15(2)19-14-29-23(18-11-16(26)3-4-21(18)27)12-24(19)30-22-5-8-28-13-20(22)25(33)31-9-6-17(32)7-10-31/h3-5,8,11-15,17,32H,6-7,9-10H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 468.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 118211128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).