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

C27H30FN3O3 — CID 90419551

IUPAC2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCC(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-2-5-20(6-3-18)31-12-9-17(10-13-31)14-26(32)33/h2,4,7-8,11,15-17,20H,3,5-6,9-10,12-14H2,1H3,(H,29,30)(H,32,33)
InChIKeyDSWFCORIUYZGGU-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.50
Rot. Bonds6

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

2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid (PubChem CID 90419551) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid
PubChem CID90419551
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCC(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-2-5-20(6-3-18)31-12-9-17(10-13-31)14-26(32)33/h2,4,7-8,11,15-17,20H,3,5-6,9-10,12-14H2,1H3,(H,29,30)(H,32,33)
InChIKeyDSWFCORIUYZGGU-UHFFFAOYSA-N
XLogP5.50
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid (CID 90419551) is 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCC(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid?
The InChIKey is DSWFCORIUYZGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-2-5-20(6-3-18)31-12-9-17(10-13-31)14-26(32)33/h2,4,7-8,11,15-17,20H,3,5-6,9-10,12-14H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid?
2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 90419551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).