3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride

C25H31ClF2N6O2 — CID 86710214

IUPAC3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride
SMILESCc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CCC(F)(F)C5)c4)CC3)c12.Cl
InChIInChI=1S/C25H30F2N6O2.ClH/c1-17-14-28-22-21(17)23(30-16-29-22)33-8-5-19(6-9-33)31-24(34)18-3-2-4-20(13-18)35-12-11-32-10-7-25(26,27)15-32;/h2-4,13-14,16,19H,5-12,15H2,1H3,(H,31,34)(H,28,29,30);1H
InChIKeyNMRQUAXXAGGIMY-UHFFFAOYSA-N
MW521.01 g/mol
LogP3.81
Rot. Bonds7

About 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride

3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride (PubChem CID 86710214) has the molecular formula C25H31ClF2N6O2 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride
PubChem CID86710214
Molecular FormulaC25H31ClF2N6O2
Molecular Weight521.01 g/mol
Exact Mass520.22
IUPAC Name3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride
SMILESCc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CCC(F)(F)C5)c4)CC3)c12.Cl
InChIInChI=1S/C25H30F2N6O2.ClH/c1-17-14-28-22-21(17)23(30-16-29-22)33-8-5-19(6-9-33)31-24(34)18-3-2-4-20(13-18)35-12-11-32-10-7-25(26,27)15-32;/h2-4,13-14,16,19H,5-12,15H2,1H3,(H,31,34)(H,28,29,30);1H
InChIKeyNMRQUAXXAGGIMY-UHFFFAOYSA-N
XLogP3.81
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride?
The IUPAC name of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride (CID 86710214) is 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride is Cc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CCC(F)(F)C5)c4)CC3)c12.Cl.
What is the InChIKey of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride?
The InChIKey is NMRQUAXXAGGIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O2.ClH/c1-17-14-28-22-21(17)23(30-16-29-22)33-8-5-19(6-9-33)31-24(34)18-3-2-4-20(13-18)35-12-11-32-10-7-25(26,27)15-32;/h2-4,13-14,16,19H,5-12,15H2,1H3,(H,31,34)(H,28,29,30);1H.
What are the key properties of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride?
3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride has a molecular weight of 521.01 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide;hydrochloride is sourced from PubChem (CID 86710214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).