(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C26H29FN4O4 — CID 90420686

IUPAC(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4C(=O)O)CC3)cc12
InChIInChI=1S/C26H29FN4O4/c1-35-23-5-4-17(27)13-19(23)18-6-9-28-25-20(18)14-21(29-25)16-7-11-30(12-8-16)15-24(32)31-10-2-3-22(31)26(33)34/h4-6,9,13-14,16,22H,2-3,7-8,10-12,15H2,1H3,(H,28,29)(H,33,34)/t22-/m0/s1
InChIKeyWUHVWXWLXLIPPN-QFIPXVFZSA-N
MW480.54 g/mol
LogP3.63
Rot. Bonds6

About (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 90420686) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID90420686
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4C(=O)O)CC3)cc12
InChIInChI=1S/C26H29FN4O4/c1-35-23-5-4-17(27)13-19(23)18-6-9-28-25-20(18)14-21(29-25)16-7-11-30(12-8-16)15-24(32)31-10-2-3-22(31)26(33)34/h4-6,9,13-14,16,22H,2-3,7-8,10-12,15H2,1H3,(H,28,29)(H,33,34)/t22-/m0/s1
InChIKeyWUHVWXWLXLIPPN-QFIPXVFZSA-N
XLogP3.63
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 90420686) is (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CCC[C@H]4C(=O)O)CC3)cc12.
What is the InChIKey of (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WUHVWXWLXLIPPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-35-23-5-4-17(27)13-19(23)18-6-9-28-25-20(18)14-21(29-25)16-7-11-30(12-8-16)15-24(32)31-10-2-3-22(31)26(33)34/h4-6,9,13-14,16,22H,2-3,7-8,10-12,15H2,1H3,(H,28,29)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90420686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).