[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C42H44F2N4OSi — CID 91364746

IUPAC[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC(C)[Si](c1c(-c2cccnc2)cnc2[nH]cc(C(=O)c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C42H44F2N4OSi/c1-27(2)50(28(3)4,29(5)6)41-33(32-18-13-21-45-22-32)23-46-42-37(41)34(24-47-42)40(49)38-35(43)19-20-36(39(38)44)48(25-30-14-9-7-10-15-30)26-31-16-11-8-12-17-31/h7-24,27-29H,25-26H2,1-6H3,(H,46,47)
InChIKeyYPZWLWUKFIUCCX-UHFFFAOYSA-N
MW686.92 g/mol
LogP10.23
Rot. Bonds12

About [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 91364746) has the molecular formula C42H44F2N4OSi and a molecular weight of 686.92 g/mol. Its IUPAC name is [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID91364746
Molecular FormulaC42H44F2N4OSi
Molecular Weight686.92 g/mol
Exact Mass686.33
IUPAC Name[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCC(C)[Si](c1c(-c2cccnc2)cnc2[nH]cc(C(=O)c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)(C(C)C)C(C)C
InChIInChI=1S/C42H44F2N4OSi/c1-27(2)50(28(3)4,29(5)6)41-33(32-18-13-21-45-22-32)23-46-42-37(41)34(24-47-42)40(49)38-35(43)19-20-36(39(38)44)48(25-30-14-9-7-10-15-30)26-31-16-11-8-12-17-31/h7-24,27-29H,25-26H2,1-6H3,(H,46,47)
InChIKeyYPZWLWUKFIUCCX-UHFFFAOYSA-N
XLogP10.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 91364746) is [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CC(C)[Si](c1c(-c2cccnc2)cnc2[nH]cc(C(=O)c3c(F)ccc(N(Cc4ccccc4)Cc4ccccc4)c3F)c12)(C(C)C)C(C)C.
What is the InChIKey of [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is YPZWLWUKFIUCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N4OSi/c1-27(2)50(28(3)4,29(5)6)41-33(32-18-13-21-45-22-32)23-46-42-37(41)34(24-47-42)40(49)38-35(43)19-20-36(39(38)44)48(25-30-14-9-7-10-15-30)26-31-16-11-8-12-17-31/h7-24,27-29H,25-26H2,1-6H3,(H,46,47).
What are the key properties of [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 686.92 g/mol, XLogP of 10.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 91364746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).