2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid

C29H32FN3O3 — CID 90419651

IUPAC2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C5CCC(CC(=O)O)CC5)CC4C3)cc12
InChIInChI=1S/C29H32FN3O3/c1-36-27-7-4-21(30)13-24(27)23-8-9-31-29-25(23)14-26(32-29)18-11-19-15-33(16-20(19)12-18)22-5-2-17(3-6-22)10-28(34)35/h4,7-9,11,13-14,17,19-20,22H,2-3,5-6,10,12,15-16H2,1H3,(H,31,32)(H,34,35)
InChIKeyYKADCEBZGUVYNP-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid

2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid (PubChem CID 90419651) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid
PubChem CID90419651
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C5CCC(CC(=O)O)CC5)CC4C3)cc12
InChIInChI=1S/C29H32FN3O3/c1-36-27-7-4-21(30)13-24(27)23-8-9-31-29-25(23)14-26(32-29)18-11-19-15-33(16-20(19)12-18)22-5-2-17(3-6-22)10-28(34)35/h4,7-9,11,13-14,17,19-20,22H,2-3,5-6,10,12,15-16H2,1H3,(H,31,32)(H,34,35)
InChIKeyYKADCEBZGUVYNP-UHFFFAOYSA-N
XLogP5.75
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid (CID 90419651) is 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C5CCC(CC(=O)O)CC5)CC4C3)cc12.
What is the InChIKey of 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid?
The InChIKey is YKADCEBZGUVYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-36-27-7-4-21(30)13-24(27)23-8-9-31-29-25(23)14-26(32-29)18-11-19-15-33(16-20(19)12-18)22-5-2-17(3-6-22)10-28(34)35/h4,7-9,11,13-14,17,19-20,22H,2-3,5-6,10,12,15-16H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid?
2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid has a molecular weight of 489.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 90419651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).