4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide

C25H23ClF2N6O — CID 69085052

IUPAC4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC(c1ccc(F)c(F)c1)N1CCCCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12
InChIInChI=1S/C25H23ClF2N6O/c26-18-7-10-29-23-22(18)17(15-34(23)25-30-8-4-9-31-25)24(35)32-14-21(33-11-2-1-3-12-33)16-5-6-19(27)20(28)13-16/h4-10,13,15,21H,1-3,11-12,14H2,(H,32,35)
InChIKeyWSZARDIHNUIOKO-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.70
Rot. Bonds6

About 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide

4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 69085052) has the molecular formula C25H23ClF2N6O and a molecular weight of 496.95 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID69085052
Molecular FormulaC25H23ClF2N6O
Molecular Weight496.95 g/mol
Exact Mass496.16
IUPAC Name4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC(c1ccc(F)c(F)c1)N1CCCCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12
InChIInChI=1S/C25H23ClF2N6O/c26-18-7-10-29-23-22(18)17(15-34(23)25-30-8-4-9-31-25)24(35)32-14-21(33-11-2-1-3-12-33)16-5-6-19(27)20(28)13-16/h4-10,13,15,21H,1-3,11-12,14H2,(H,32,35)
InChIKeyWSZARDIHNUIOKO-UHFFFAOYSA-N
XLogP4.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 69085052) is 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC(c1ccc(F)c(F)c1)N1CCCCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WSZARDIHNUIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O/c26-18-7-10-29-23-22(18)17(15-34(23)25-30-8-4-9-31-25)24(35)32-14-21(33-11-2-1-3-12-33)16-5-6-19(27)20(28)13-16/h4-10,13,15,21H,1-3,11-12,14H2,(H,32,35).
What are the key properties of 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?
4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-difluorophenyl)-2-piperidin-1-ylethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 69085052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).