4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid

C31H33N9O4 — CID 156907429

IUPAC4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2nn(CC(=O)N3CCC4NNNC4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H33N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24,26-27,35-36,38H,9-12,16-18H2,(H,42,43)(H,32,33,34)
InChIKeyBRXKAGJXNZMHLB-UHFFFAOYSA-N
MW595.66 g/mol
LogP1.78
Rot. Bonds9

About 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid

4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid (PubChem CID 156907429) has the molecular formula C31H33N9O4 and a molecular weight of 595.66 g/mol. Its IUPAC name is 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid
PubChem CID156907429
Molecular FormulaC31H33N9O4
Molecular Weight595.66 g/mol
Exact Mass595.27
IUPAC Name4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2nn(CC(=O)N3CCC4NNNC4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
InChIInChI=1S/C31H33N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24,26-27,35-36,38H,9-12,16-18H2,(H,42,43)(H,32,33,34)
InChIKeyBRXKAGJXNZMHLB-UHFFFAOYSA-N
XLogP1.78
TPSA158.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid (CID 156907429) is 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2nn(CC(=O)N3CCC4NNNC4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.
What is the InChIKey of 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid?
The InChIKey is BRXKAGJXNZMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O4/c41-28(39-10-9-26-27(16-39)36-38-35-26)17-40-15-25(29(37-40)44-18-19-5-7-20(8-6-19)30(42)43)23-13-32-31(33-14-23)34-24-11-21-3-1-2-4-22(21)12-24/h1-8,13-15,24,26-27,35-36,38H,9-12,16-18H2,(H,42,43)(H,32,33,34).
What are the key properties of 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid?
4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid has a molecular weight of 595.66 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(1,2,3,3a,4,6,7,7a-octahydrotriazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]-4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]pyrazol-3-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 156907429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).