(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid

C28H26FN3O3 — CID 90420897

About (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid

(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid (PubChem CID 90420897) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid
• PubChem CID: 90420897
• Molecular Formula: C28H26FN3O3
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.20
• IUPAC Name: (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)c4ccccc4)CC3)cc12
• InChI: InChI=1S/C28H26FN3O3/c1-35-25-12-9-19(29)15-22(25)21-13-14-30-27-23(21)16-24(32-27)17-7-10-20(11-8-17)31-26(28(33)34)18-5-3-2-4-6-18/h2-7,9,12-16,20,26,31H,8,10-11H2,1H3,(H,30,32)(H,33,34)/t20?,26-/m1/s1
• InChIKey: XRBMYCWQPVWCER-NBXNUCLWSA-N
• XLogP: 5.73
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid?

The IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid (CID 90420897) is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid?

The canonical SMILES for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)c4ccccc4)CC3)cc12.

What is the InChIKey of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid?

The InChIKey is XRBMYCWQPVWCER-NBXNUCLWSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-35-25-12-9-19(29)15-22(25)21-13-14-30-27-23(21)16-24(32-27)17-7-10-20(11-8-17)31-26(28(33)34)18-5-3-2-4-6-18/h2-7,9,12-16,20,26,31H,8,10-11H2,1H3,(H,30,32)(H,33,34)/t20?,26-/m1/s1.

What are the key properties of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid?

(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid has a molecular weight of 471.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 90420897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).