4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

C16H13Cl2F2N5O2 — CID 89256049

IUPAC4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C16H13Cl2F2N5O2/c17-13-12(14(18)23-8-22-13)16(27)25(3-4-26)10-5-9-1-2-24(7-11(19)20)15(9)21-6-10/h1-2,5-6,8,11,26H,3-4,7H2
InChIKeyJYPIZERINIUDLX-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.04
Rot. Bonds6

About 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide

4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (PubChem CID 89256049) has the molecular formula C16H13Cl2F2N5O2 and a molecular weight of 416.22 g/mol. Its IUPAC name is 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
PubChem CID89256049
Molecular FormulaC16H13Cl2F2N5O2
Molecular Weight416.22 g/mol
Exact Mass415.04
IUPAC Name4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C16H13Cl2F2N5O2/c17-13-12(14(18)23-8-22-13)16(27)25(3-4-26)10-5-9-1-2-24(7-11(19)20)15(9)21-6-10/h1-2,5-6,8,11,26H,3-4,7H2
InChIKeyJYPIZERINIUDLX-UHFFFAOYSA-N
XLogP3.04
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide (CID 89256049) is 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is O=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2CC(F)F)c1.
What is the InChIKey of 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
The InChIKey is JYPIZERINIUDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2N5O2/c17-13-12(14(18)23-8-22-13)16(27)25(3-4-26)10-5-9-1-2-24(7-11(19)20)15(9)21-6-10/h1-2,5-6,8,11,26H,3-4,7H2.
What are the key properties of 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide?
4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide has a molecular weight of 416.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 89256049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).