N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide

C22H27Cl2F2N5O2Si — CID 90005879

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C22H27Cl2F2N5O2Si/c1-22(2,3)34(4,5)33-9-8-31(21(32)17-18(23)28-13-29-19(17)24)15-10-14-6-7-30(12-16(25)26)20(14)27-11-15/h6-7,10-11,13,16H,8-9,12H2,1-5H3
InChIKeyVHQUORBTYDBMMZ-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.07
Rot. Bonds8

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide (PubChem CID 90005879) has the molecular formula C22H27Cl2F2N5O2Si and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
PubChem CID90005879
Molecular FormulaC22H27Cl2F2N5O2Si
Molecular Weight530.48 g/mol
Exact Mass529.13
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C22H27Cl2F2N5O2Si/c1-22(2,3)34(4,5)33-9-8-31(21(32)17-18(23)28-13-29-19(17)24)15-10-14-6-7-30(12-16(25)26)20(14)27-11-15/h6-7,10-11,13,16H,8-9,12H2,1-5H3
InChIKeyVHQUORBTYDBMMZ-UHFFFAOYSA-N
XLogP6.07
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide (CID 90005879) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide is CC(C)(C)[Si](C)(C)OCCN(C(=O)c1c(Cl)ncnc1Cl)c1cnc2c(ccn2CC(F)F)c1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The InChIKey is VHQUORBTYDBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2F2N5O2Si/c1-22(2,3)34(4,5)33-9-8-31(21(32)17-18(23)28-13-29-19(17)24)15-10-14-6-7-30(12-16(25)26)20(14)27-11-15/h6-7,10-11,13,16H,8-9,12H2,1-5H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide has a molecular weight of 530.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90005879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).