2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine

C27H27F3N8 — CID 168736910

IUPAC2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESCCc1cccc(CC)c1N1N=C2CCN(c3ncc(C(F)(F)F)cn3)CC2N1c1ccnc2[nH]ccc12
InChIInChI=1S/C27H27F3N8/c1-3-17-6-5-7-18(4-2)24(17)38-35-21-10-13-36(26-33-14-19(15-34-26)27(28,29)30)16-23(21)37(38)22-9-12-32-25-20(22)8-11-31-25/h5-9,11-12,14-15,23H,3-4,10,13,16H2,1-2H3,(H,31,32)
InChIKeyIKXXKZOGNCHEDQ-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.37
Rot. Bonds5

About 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine

2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 168736910) has the molecular formula C27H27F3N8 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID168736910
Molecular FormulaC27H27F3N8
Molecular Weight520.56 g/mol
Exact Mass520.23
IUPAC Name2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESCCc1cccc(CC)c1N1N=C2CCN(c3ncc(C(F)(F)F)cn3)CC2N1c1ccnc2[nH]ccc12
InChIInChI=1S/C27H27F3N8/c1-3-17-6-5-7-18(4-2)24(17)38-35-21-10-13-36(26-33-14-19(15-34-26)27(28,29)30)16-23(21)37(38)22-9-12-32-25-20(22)8-11-31-25/h5-9,11-12,14-15,23H,3-4,10,13,16H2,1-2H3,(H,31,32)
InChIKeyIKXXKZOGNCHEDQ-UHFFFAOYSA-N
XLogP5.37
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 168736910) is 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine is CCc1cccc(CC)c1N1N=C2CCN(c3ncc(C(F)(F)F)cn3)CC2N1c1ccnc2[nH]ccc12.
What is the InChIKey of 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is IKXXKZOGNCHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8/c1-3-17-6-5-7-18(4-2)24(17)38-35-21-10-13-36(26-33-14-19(15-34-26)27(28,29)30)16-23(21)37(38)22-9-12-32-25-20(22)8-11-31-25/h5-9,11-12,14-15,23H,3-4,10,13,16H2,1-2H3,(H,31,32).
What are the key properties of 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine?
2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 520.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 168736910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).