(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C23H20F3N5O2 — CID 170328081

IUPAC(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCc1c[nH]c2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4c3CN(C(=O)O)[C@@H](C)C4)c12
InChIInChI=1S/C23H20F3N5O2/c1-12-9-28-21-18(12)16(7-8-27-21)19-17-11-30(22(32)33)13(2)10-31(17)29-20(19)14-3-5-15(6-4-14)23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,28)(H,32,33)/t13-/m0/s1
InChIKeyJQANSGHWYXTGKP-ZDUSSCGKSA-N
MW455.44 g/mol
LogP5.30
Rot. Bonds2

About (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 170328081) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID170328081
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCc1c[nH]c2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4c3CN(C(=O)O)[C@@H](C)C4)c12
InChIInChI=1S/C23H20F3N5O2/c1-12-9-28-21-18(12)16(7-8-27-21)19-17-11-30(22(32)33)13(2)10-31(17)29-20(19)14-3-5-15(6-4-14)23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,28)(H,32,33)/t13-/m0/s1
InChIKeyJQANSGHWYXTGKP-ZDUSSCGKSA-N
XLogP5.30
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 170328081) is (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is Cc1c[nH]c2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4c3CN(C(=O)O)[C@@H](C)C4)c12.
What is the InChIKey of (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is JQANSGHWYXTGKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-12-9-28-21-18(12)16(7-8-27-21)19-17-11-30(22(32)33)13(2)10-31(17)29-20(19)14-3-5-15(6-4-14)23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,28)(H,32,33)/t13-/m0/s1.
What are the key properties of (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 170328081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).