(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid

C27H26ClN5O6 — CID 175259814

IUPAC(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C(O)N3C[C@H](O)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C27H26ClN5O6/c1-32-19-9-15(26(35)33-13-16(34)11-20(33)27(36)37)12-29-24(19)25(31-32)30-18-4-2-3-17(23(18)28)14-5-6-21-22(10-14)39-8-7-38-21/h2-6,9-10,12,16,20,26,34-35H,7-8,11,13H2,1H3,(H,30,31)(H,36,37)/t16-,20+,26?/m1/s1
InChIKeyXUIGIKLPWJKNLT-LWHCCJILSA-N
MW551.99 g/mol
LogP3.31
Rot. Bonds6

About (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 175259814) has the molecular formula C27H26ClN5O6 and a molecular weight of 551.99 g/mol. Its IUPAC name is (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID175259814
Molecular FormulaC27H26ClN5O6
Molecular Weight551.99 g/mol
Exact Mass551.16
IUPAC Name(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C(O)N3C[C@H](O)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C27H26ClN5O6/c1-32-19-9-15(26(35)33-13-16(34)11-20(33)27(36)37)12-29-24(19)25(31-32)30-18-4-2-3-17(23(18)28)14-5-6-21-22(10-14)39-8-7-38-21/h2-6,9-10,12,16,20,26,34-35H,7-8,11,13H2,1H3,(H,30,31)(H,36,37)/t16-,20+,26?/m1/s1
InChIKeyXUIGIKLPWJKNLT-LWHCCJILSA-N
XLogP3.31
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.99
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 164519725
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]methylideneamino]propane-1,2-diol
CID 175259737
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
CID 175259809
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175734073
2-[[3-(2-chloro-3-phenylanilino)-1-methylpyrazolo[4,3-b]pyridin-6-yl]amino]-3-hydroxybutanoic acid
CID 175259739
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]amino]ethyl]acetamide
CID 175259793
3-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propane-1,2-diol
CID 175259711
N-[2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]ethyl]acetamide
CID 175259745
2-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1-methylindazol-6-yl]amino]propanoic acid
CID 175259790
2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-[1,2]thiazolo[4,5-b]pyridin-6-yl]amino]-3-hydroxy-2-methylpropanoic acid
CID 175734095
N-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-[1,2]thiazolo[4,5-b]pyridin-3-amine
CID 175734090
(2S)-2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1,2-benzothiazol-6-yl]methylamino]-3-methylbutanoic acid
CID 164621229

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 175259814) is (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ncc(C(O)N3C[C@H](O)C[C@H]3C(=O)O)cc21.
What is the InChIKey of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XUIGIKLPWJKNLT-LWHCCJILSA-N. The full InChI is InChI=1S/C27H26ClN5O6/c1-32-19-9-15(26(35)33-13-16(34)11-20(33)27(36)37)12-29-24(19)25(31-32)30-18-4-2-3-17(23(18)28)14-5-6-21-22(10-14)39-8-7-38-21/h2-6,9-10,12,16,20,26,34-35H,7-8,11,13H2,1H3,(H,30,31)(H,36,37)/t16-,20+,26?/m1/s1.
What are the key properties of (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 551.99 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-hydroxymethyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175259814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).