(3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid

C29H31ClFN5O4 — CID 174217699

About (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid

(3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 174217699) has the molecular formula C29H31ClFN5O4 and a molecular weight of 568.05 g/mol. Its IUPAC name is (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
• PubChem CID: 174217699
• Molecular Formula: C29H31ClFN5O4
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@H](CC1CCO1)N(CN1CCN(c3cccc(OCc4ncc(Cl)cc4F)n3)CC1)C2
• InChI: InChI=1S/C29H31ClFN5O4/c30-21-13-24(31)25(32-15-21)17-40-28-3-1-2-27(33-28)35-9-7-34(8-10-35)18-36-16-20-5-4-19(29(37)38)12-23(20)26(36)14-22-6-11-39-22/h1-5,12-13,15,22,26H,6-11,14,16-18H2,(H,37,38)/t22?,26-/m0/s1
• InChIKey: JZWZRKVOXGTRNG-XGCAABAXSA-N
• XLogP: 4.36
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?

The IUPAC name of (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 174217699) is (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid.

What is the SMILES notation for (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?

The canonical SMILES for (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](CC1CCO1)N(CN1CCN(c3cccc(OCc4ncc(Cl)cc4F)n3)CC1)C2.

What is the InChIKey of (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?

The InChIKey is JZWZRKVOXGTRNG-XGCAABAXSA-N. The full InChI is InChI=1S/C29H31ClFN5O4/c30-21-13-24(31)25(32-15-21)17-40-28-3-1-2-27(33-28)35-9-7-34(8-10-35)18-36-16-20-5-4-19(29(37)38)12-23(20)26(36)14-22-6-11-39-22/h1-5,12-13,15,22,26H,6-11,14,16-18H2,(H,37,38)/t22?,26-/m0/s1.

What are the key properties of (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?

(3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 174217699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).