3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C30H28ClF3N6O — CID 137352745

About 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 137352745) has the molecular formula C30H28ClF3N6O and a molecular weight of 581.04 g/mol. Its IUPAC name is 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 137352745
• Molecular Formula: C30H28ClF3N6O
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.20
• IUPAC Name: 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C30H28ClF3N6O/c1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34/h6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3
• InChIKey: YKZPSAZBOZMQHW-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The IUPAC name of 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 137352745) is 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(OC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The InChIKey is YKZPSAZBOZMQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O/c1-4-17-7-6-8-18(5-2)26(17)40-27(21-13-23(31)28(41-3)25-20(21)9-11-35-25)22-16-39(12-10-24(22)38-40)29-36-14-19(15-37-29)30(32,33)34/h6-9,11,13-15,35H,4-5,10,12,16H2,1-3H3.

What are the key properties of 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 581.04 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-7-methoxy-1H-indol-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 137352745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).