3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid

C26H25N5O3 — CID 70813517

IUPAC3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESC[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C26H25N5O3/c1-17(7-5-10-18-8-3-2-4-9-18)28-26(34)31-23-14-13-21-24(30-23)29-22(16-27-21)19-11-6-12-20(15-19)25(32)33/h2-4,6,8-9,11-17H,5,7,10H2,1H3,(H,32,33)(H2,28,29,30,31,34)/t17-/m1/s1
InChIKeyAFDKXUCGBCYLCU-QGZVFWFLSA-N
MW455.52 g/mol
LogP4.92
Rot. Bonds8

About 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid

3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid (PubChem CID 70813517) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
PubChem CID70813517
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
SMILESC[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1
InChIInChI=1S/C26H25N5O3/c1-17(7-5-10-18-8-3-2-4-9-18)28-26(34)31-23-14-13-21-24(30-23)29-22(16-27-21)19-11-6-12-20(15-19)25(32)33/h2-4,6,8-9,11-17H,5,7,10H2,1H3,(H,32,33)(H2,28,29,30,31,34)/t17-/m1/s1
InChIKeyAFDKXUCGBCYLCU-QGZVFWFLSA-N
XLogP4.92
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid (CID 70813517) is 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid is C[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1.
What is the InChIKey of 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
The InChIKey is AFDKXUCGBCYLCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17(7-5-10-18-8-3-2-4-9-18)28-26(34)31-23-14-13-21-24(30-23)29-22(16-27-21)19-11-6-12-20(15-19)25(32)33/h2-4,6,8-9,11-17H,5,7,10H2,1H3,(H,32,33)(H2,28,29,30,31,34)/t17-/m1/s1.
What are the key properties of 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid?
3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 70813517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).