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

C28H25ClF3N7 — CID 137352627

IUPAC3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ncc(Cl)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C28H25ClF3N7/c1-3-16-6-5-7-17(4-2)25(16)39-26(24-19-8-10-33-23(19)21(29)14-34-24)20-15-38(11-9-22(20)37-39)27-35-12-18(13-36-27)28(30,31)32/h5-8,10,12-14,33H,3-4,9,11,15H2,1-2H3
InChIKeyAWKAJCKIVPDQTK-UHFFFAOYSA-N
MW552.00 g/mol
LogP6.57
Rot. Bonds5

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

3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 137352627) has the molecular formula C28H25ClF3N7 and a molecular weight of 552.00 g/mol. Its IUPAC name is 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID137352627
Molecular FormulaC28H25ClF3N7
Molecular Weight552.00 g/mol
Exact Mass551.18
IUPAC Name3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ncc(Cl)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C28H25ClF3N7/c1-3-16-6-5-7-17(4-2)25(16)39-26(24-19-8-10-33-23(19)21(29)14-34-24)20-15-38(11-9-22(20)37-39)27-35-12-18(13-36-27)28(30,31)32/h5-8,10,12-14,33H,3-4,9,11,15H2,1-2H3
InChIKeyAWKAJCKIVPDQTK-UHFFFAOYSA-N
XLogP6.57
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 137352627) is 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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-c1ncc(Cl)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is AWKAJCKIVPDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7/c1-3-16-6-5-7-17(4-2)25(16)39-26(24-19-8-10-33-23(19)21(29)14-34-24)20-15-38(11-9-22(20)37-39)27-35-12-18(13-36-27)28(30,31)32/h5-8,10,12-14,33H,3-4,9,11,15H2,1-2H3.
What are the key properties of 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)-2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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 552.00 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1H-pyrrolo[3,2-c]pyridin-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 137352627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).