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

C22H22FN3O3 — CID 90419536

IUPAC2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12
InChIInChI=1S/C22H22FN3O3/c1-29-20-7-4-14(23)10-17(20)16-8-9-24-22-18(16)11-19(26-22)13-2-5-15(6-3-13)25-12-21(27)28/h2,4,7-11,15,25H,3,5-6,12H2,1H3,(H,24,26)(H,27,28)
InChIKeyHUXIUBXCPRIWRC-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.99
Rot. Bonds6

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

2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid (PubChem CID 90419536) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
PubChem CID90419536
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12
InChIInChI=1S/C22H22FN3O3/c1-29-20-7-4-14(23)10-17(20)16-8-9-24-22-18(16)11-19(26-22)13-2-5-15(6-3-13)25-12-21(27)28/h2,4,7-11,15,25H,3,5-6,12H2,1H3,(H,24,26)(H,27,28)
InChIKeyHUXIUBXCPRIWRC-UHFFFAOYSA-N
XLogP3.99
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid (CID 90419536) is 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12.
What is the InChIKey of 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
The InChIKey is HUXIUBXCPRIWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-29-20-7-4-14(23)10-17(20)16-8-9-24-22-18(16)11-19(26-22)13-2-5-15(6-3-13)25-12-21(27)28/h2,4,7-11,15,25H,3,5-6,12H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid?
2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid has a molecular weight of 395.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]acetic acid is sourced from PubChem (CID 90419536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).