US10208019, Example 1A-15

C29H31ClFN5O5 — CID 139208502

IUPAC2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCN1C2=C(C=CC(=C2)C(=O)O)N=C1CN3CCN([C@H](C3)CO)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)Cl)F
InChIInChI=1S/C29H31ClFN5O5/c1-40-12-11-36-25-13-19(29(38)39)6-8-24(25)32-27(36)16-34-9-10-35(22(15-34)17-37)26-3-2-4-28(33-26)41-18-20-5-7-21(30)14-23(20)31/h2-8,13-14,22,37H,9-12,15-18H2,1H3,(H,38,39)/t22-/m1/s1
InChIKeyHYFPLHLYAZTRSX-JOCHJYFZSA-N
MW584.00 g/mol
LogP1.10
Rot. Bonds11

About US10208019, Example 1A-15

US10208019, Example 1A-15 (PubChem CID 139208502) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.00 g/mol. Its IUPAC name is 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound NameUS10208019, Example 1A-15
PubChem CID139208502
Molecular FormulaC29H31ClFN5O5
Molecular Weight584.00 g/mol
Exact Mass583.20
IUPAC Name2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCN1C2=C(C=CC(=C2)C(=O)O)N=C1CN3CCN([C@H](C3)CO)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)Cl)F
InChIInChI=1S/C29H31ClFN5O5/c1-40-12-11-36-25-13-19(29(38)39)6-8-24(25)32-27(36)16-34-9-10-35(22(15-34)17-37)26-3-2-4-28(33-26)41-18-20-5-7-21(30)14-23(20)31/h2-8,13-14,22,37H,9-12,15-18H2,1H3,(H,38,39)/t22-/m1/s1
InChIKeyHYFPLHLYAZTRSX-JOCHJYFZSA-N
XLogP1.10
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity849

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of US10208019, Example 1A-15?
The IUPAC name of US10208019, Example 1A-15 (CID 139208502) is 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for US10208019, Example 1A-15?
The canonical SMILES for US10208019, Example 1A-15 is COCCN1C2=C(C=CC(=C2)C(=O)O)N=C1CN3CCN([C@H](C3)CO)C4=NC(=CC=C4)OCC5=C(C=C(C=C5)Cl)F.
What is the InChIKey of US10208019, Example 1A-15?
The InChIKey is HYFPLHLYAZTRSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-40-12-11-36-25-13-19(29(38)39)6-8-24(25)32-27(36)16-34-9-10-35(22(15-34)17-37)26-3-2-4-28(33-26)41-18-20-5-7-21(30)14-23(20)31/h2-8,13-14,22,37H,9-12,15-18H2,1H3,(H,38,39)/t22-/m1/s1.
What are the key properties of US10208019, Example 1A-15?
US10208019, Example 1A-15 has a molecular weight of 584.00 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for US10208019, Example 1A-15 is sourced from PubChem (CID 139208502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).