(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H44FN3O4S — CID 163906659

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 163906659) has the molecular formula C37H44FN3O4S and a molecular weight of 645.84 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 163906659
• Molecular Formula: C37H44FN3O4S
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.30
• IUPAC Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(C(S)N3CCC(c4ccccc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H44FN3O4S/c1-21-25-13-10-18-44-32(25)28(38)19-26(21)31-27-20-29(35(46)41-16-14-24(15-17-41)23-11-8-7-9-12-23)40(6)34(27)39-22(2)30(31)33(36(42)43)45-37(3,4)5/h7-9,11-12,19-20,24,33,35,46H,10,13-18H2,1-6H3,(H,42,43)/t33-,35?/m0/s1
• InChIKey: QOMKNSAOLVZESI-ITLBEBSESA-N
• XLogP: 8.07
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 163906659) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(S)N3CCC(c4ccccc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QOMKNSAOLVZESI-ITLBEBSESA-N. The full InChI is InChI=1S/C37H44FN3O4S/c1-21-25-13-10-18-44-32(25)28(38)19-26(21)31-27-20-29(35(46)41-16-14-24(15-17-41)23-11-8-7-9-12-23)40(6)34(27)39-22(2)30(31)33(36(42)43)45-37(3,4)5/h7-9,11-12,19-20,24,33,35,46H,10,13-18H2,1-6H3,(H,42,43)/t33-,35?/m0/s1.

What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 645.84 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 163906659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).