(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C28H26F3N5O2 — CID 174160651

IUPAC(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12
InChIInChI=1S/C28H26F3N5O2/c1-16-13-33-26-21(16)11-19(14-34-26)18-9-17-5-8-35(20-4-6-32-25(12-20)28(29,30)31)15-23(17)22(10-18)24-3-2-7-36(24)27(37)38/h4,6,9-14,24H,2-3,5,7-8,15H2,1H3,(H,33,34)(H,37,38)/t24-/m0/s1
InChIKeyIHZXZLSVYHATDV-DEOSSOPVSA-N
MW521.54 g/mol
LogP6.33
Rot. Bonds3

About (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160651) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160651
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12
InChIInChI=1S/C28H26F3N5O2/c1-16-13-33-26-21(16)11-19(14-34-26)18-9-17-5-8-35(20-4-6-32-25(12-20)28(29,30)31)15-23(17)22(10-18)24-3-2-7-36(24)27(37)38/h4,6,9-14,24H,2-3,5,7-8,15H2,1H3,(H,33,34)(H,37,38)/t24-/m0/s1
InChIKeyIHZXZLSVYHATDV-DEOSSOPVSA-N
XLogP6.33
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160651) is (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12.
What is the InChIKey of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IHZXZLSVYHATDV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-16-13-33-26-21(16)11-19(14-34-26)18-9-17-5-8-35(20-4-6-32-25(12-20)28(29,30)31)15-23(17)22(10-18)24-3-2-7-36(24)27(37)38/h4,6,9-14,24H,2-3,5,7-8,15H2,1H3,(H,33,34)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).