5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane

C25H29BrF6N4Si — CID 87663996

IUPAC5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(F)(F)F)ccnc21.FC(F)(F)c1c(Br)cnc2[nH]ccc12
InChIInChI=1S/C17H25F3N2Si.C8H4BrF3N2/c1-11(2)23(12(3)4,13(5)6)22-10-8-14-15(17(18,19)20)7-9-21-16(14)22;9-5-3-14-7-4(1-2-13-7)6(5)8(10,11)12/h7-13H,1-6H3;1-3H,(H,13,14)
InChIKeyYCLAYWHRCSHAKD-UHFFFAOYSA-N
MW607.51 g/mol
LogP9.42
Rot. Bonds4

About 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane

5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane (PubChem CID 87663996) has the molecular formula C25H29BrF6N4Si and a molecular weight of 607.51 g/mol. Its IUPAC name is 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane.

Molecular Properties

Compound Name5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane
PubChem CID87663996
Molecular FormulaC25H29BrF6N4Si
Molecular Weight607.51 g/mol
Exact Mass606.12
IUPAC Name5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane
SMILESCC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(F)(F)F)ccnc21.FC(F)(F)c1c(Br)cnc2[nH]ccc12
InChIInChI=1S/C17H25F3N2Si.C8H4BrF3N2/c1-11(2)23(12(3)4,13(5)6)22-10-8-14-15(17(18,19)20)7-9-21-16(14)22;9-5-3-14-7-4(1-2-13-7)6(5)8(10,11)12/h7-13H,1-6H3;1-3H,(H,13,14)
InChIKeyYCLAYWHRCSHAKD-UHFFFAOYSA-N
XLogP9.42
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane?
The IUPAC name of 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane (CID 87663996) is 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane.
What is the SMILES notation for 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane?
The canonical SMILES for 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane is CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(F)(F)F)ccnc21.FC(F)(F)c1c(Br)cnc2[nH]ccc12.
What is the InChIKey of 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane?
The InChIKey is YCLAYWHRCSHAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2Si.C8H4BrF3N2/c1-11(2)23(12(3)4,13(5)6)22-10-8-14-15(17(18,19)20)7-9-21-16(14)22;9-5-3-14-7-4(1-2-13-7)6(5)8(10,11)12/h7-13H,1-6H3;1-3H,(H,13,14).
What are the key properties of 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane?
5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane has a molecular weight of 607.51 g/mol, XLogP of 9.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;tri(propan-2-yl)-[4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]silane is sourced from PubChem (CID 87663996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).