(4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one

C25H28ClFN4O2 — CID 158270555

About (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one

(4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one (PubChem CID 158270555) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one
• PubChem CID: 158270555
• Molecular Formula: C25H28ClFN4O2
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.19
• IUPAC Name: (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one
• SMILES: CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(F)cc(Cl)c1
• InChI: InChI=1S/C25H28ClFN4O2/c1-16(32)10-18(19-11-20(26)14-21(27)12-19)13-23-15-24(31(2)30-23)33-9-7-22-6-5-17-4-3-8-28-25(17)29-22/h5-6,11-12,14-15,18H,3-4,7-10,13H2,1-2H3,(H,28,29)/t18-/m1/s1
• InChIKey: TZCFYDNBEYPMRM-GOSISDBHSA-N
• XLogP: 4.89
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one?

The IUPAC name of (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one (CID 158270555) is (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one.

What is the SMILES notation for (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one?

The canonical SMILES for (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one is CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(F)cc(Cl)c1.

What is the InChIKey of (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one?

The InChIKey is TZCFYDNBEYPMRM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-16(32)10-18(19-11-20(26)14-21(27)12-19)13-23-15-24(31(2)30-23)33-9-7-22-6-5-17-4-3-8-28-25(17)29-22/h5-6,11-12,14-15,18H,3-4,7-10,13H2,1-2H3,(H,28,29)/t18-/m1/s1.

What are the key properties of (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one?

(4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one has a molecular weight of 470.98 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-chloro-5-fluorophenyl)-5-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]pentan-2-one is sourced from PubChem (CID 158270555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).