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

C27H31F2N3O3 — CID 90419725

IUPAC2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(C4CCC(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C27H31F2N3O3/c1-35-24-7-4-18(28)13-20(24)26-21-14-23(31-27(21)30-15-22(26)29)17-8-10-32(11-9-17)19-5-2-16(3-6-19)12-25(33)34/h4,7,13-17,19H,2-3,5-6,8-12H2,1H3,(H,30,31)(H,33,34)
InChIKeyZMHJLQHDDUQJEC-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.73
Rot. Bonds6

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

2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid (PubChem CID 90419725) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid
PubChem CID90419725
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(C4CCC(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C27H31F2N3O3/c1-35-24-7-4-18(28)13-20(24)26-21-14-23(31-27(21)30-15-22(26)29)17-8-10-32(11-9-17)19-5-2-16(3-6-19)12-25(33)34/h4,7,13-17,19H,2-3,5-6,8-12H2,1H3,(H,30,31)(H,33,34)
InChIKeyZMHJLQHDDUQJEC-UHFFFAOYSA-N
XLogP5.73
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid (CID 90419725) is 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(C4CCC(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid?
The InChIKey is ZMHJLQHDDUQJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-35-24-7-4-18(28)13-20(24)26-21-14-23(31-27(21)30-15-22(26)29)17-8-10-32(11-9-17)19-5-2-16(3-6-19)12-25(33)34/h4,7,13-17,19H,2-3,5-6,8-12H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid?
2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid has a molecular weight of 483.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 90419725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).