2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid

C29H27ClN6O2 — CID 137352702

IUPAC2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(=O)O)cn1)CC2
InChIInChI=1S/C29H27ClN6O2/c1-3-17-6-5-7-18(4-2)26(17)36-27(21-8-9-23(30)25-20(21)10-12-31-25)22-16-35(13-11-24(22)34-36)29-32-14-19(15-33-29)28(37)38/h5-10,12,14-15,31H,3-4,11,13,16H2,1-2H3,(H,37,38)
InChIKeyLKNAKRNPZLHLOG-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.85
Rot. Bonds6

About 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid

2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid (PubChem CID 137352702) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid
PubChem CID137352702
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(=O)O)cn1)CC2
InChIInChI=1S/C29H27ClN6O2/c1-3-17-6-5-7-18(4-2)26(17)36-27(21-8-9-23(30)25-20(21)10-12-31-25)22-16-35(13-11-24(22)34-36)29-32-14-19(15-33-29)28(37)38/h5-10,12,14-15,31H,3-4,11,13,16H2,1-2H3,(H,37,38)
InChIKeyLKNAKRNPZLHLOG-UHFFFAOYSA-N
XLogP5.85
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid (CID 137352702) is 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(Cl)c3[nH]ccc13)CN(c1ncc(C(=O)O)cn1)CC2.
What is the InChIKey of 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid?
The InChIKey is LKNAKRNPZLHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-3-17-6-5-7-18(4-2)26(17)36-27(21-8-9-23(30)25-20(21)10-12-31-25)22-16-35(13-11-24(22)34-36)29-32-14-19(15-33-29)28(37)38/h5-10,12,14-15,31H,3-4,11,13,16H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid?
2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid has a molecular weight of 527.03 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 137352702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).