8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

C25H30F3N7O — CID 138686560

IUPAC8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(CCCC(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H30F3N7O/c1-16(2)21-22(17-13-19(36-3)24-29-15-30-35(24)14-17)31-18-5-6-20(32-23(18)21)34-11-9-33(10-12-34)8-4-7-25(26,27)28/h5-6,13-16,31H,4,7-12H2,1-3H3
InChIKeyLITUXMSMRZUNGK-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.87
Rot. Bonds7

About 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine

8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138686560) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138686560
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(CCCC(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C25H30F3N7O/c1-16(2)21-22(17-13-19(36-3)24-29-15-30-35(24)14-17)31-18-5-6-20(32-23(18)21)34-11-9-33(10-12-34)8-4-7-25(26,27)28/h5-6,13-16,31H,4,7-12H2,1-3H3
InChIKeyLITUXMSMRZUNGK-UHFFFAOYSA-N
XLogP4.87
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine (CID 138686560) is 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2[nH]c3ccc(N4CCN(CCCC(F)(F)F)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is LITUXMSMRZUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-16(2)21-22(17-13-19(36-3)24-29-15-30-35(24)14-17)31-18-5-6-20(32-23(18)21)34-11-9-33(10-12-34)8-4-7-25(26,27)28/h5-6,13-16,31H,4,7-12H2,1-3H3.
What are the key properties of 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine?
8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 501.56 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[3-propan-2-yl-5-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).