1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide

C29H29ClFN5O — CID 86666135

IUPAC1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1
InChIInChI=1S/C29H29ClFN5O/c1-18(2)16-34-29(37)20-9-13-36(14-10-20)28-23-8-11-32-17-24(23)26(19-3-5-22(31)6-4-19)27(35-28)21-7-12-33-25(30)15-21/h3-8,11-12,15,17-18,20H,9-10,13-14,16H2,1-2H3,(H,34,37)
InChIKeyWYIIUUKLAIZXGX-UHFFFAOYSA-N
MW518.04 g/mol
LogP6.14
Rot. Bonds6

About 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide

1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 86666135) has the molecular formula C29H29ClFN5O and a molecular weight of 518.04 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID86666135
Molecular FormulaC29H29ClFN5O
Molecular Weight518.04 g/mol
Exact Mass517.20
IUPAC Name1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1
InChIInChI=1S/C29H29ClFN5O/c1-18(2)16-34-29(37)20-9-13-36(14-10-20)28-23-8-11-32-17-24(23)26(19-3-5-22(31)6-4-19)27(35-28)21-7-12-33-25(30)15-21/h3-8,11-12,15,17-18,20H,9-10,13-14,16H2,1-2H3,(H,34,37)
InChIKeyWYIIUUKLAIZXGX-UHFFFAOYSA-N
XLogP6.14
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide (CID 86666135) is 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide is CC(C)CNC(=O)C1CCN(c2nc(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1.
What is the InChIKey of 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is WYIIUUKLAIZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O/c1-18(2)16-34-29(37)20-9-13-36(14-10-20)28-23-8-11-32-17-24(23)26(19-3-5-22(31)6-4-19)27(35-28)21-7-12-33-25(30)15-21/h3-8,11-12,15,17-18,20H,9-10,13-14,16H2,1-2H3,(H,34,37).
What are the key properties of 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide?
1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]-N-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 86666135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).