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

C25H31FN6O2 — CID 57383020

IUPAC3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CC[C@@H](F)C5)c4)CC3)c12
InChIInChI=1S/C25H31FN6O2/c1-17-14-27-23-22(17)24(29-16-28-23)32-9-6-20(7-10-32)30-25(33)18-3-2-4-21(13-18)34-12-11-31-8-5-19(26)15-31/h2-4,13-14,16,19-20H,5-12,15H2,1H3,(H,30,33)(H,27,28,29)/t19-/m1/s1
InChIKeyRYWISRONQNZNAU-LJQANCHMSA-N
MW466.56 g/mol
LogP3.09
Rot. Bonds7

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

3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide (PubChem CID 57383020) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
PubChem CID57383020
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
SMILESCc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CC[C@@H](F)C5)c4)CC3)c12
InChIInChI=1S/C25H31FN6O2/c1-17-14-27-23-22(17)24(29-16-28-23)32-9-6-20(7-10-32)30-25(33)18-3-2-4-21(13-18)34-12-11-31-8-5-19(26)15-31/h2-4,13-14,16,19-20H,5-12,15H2,1H3,(H,30,33)(H,27,28,29)/t19-/m1/s1
InChIKeyRYWISRONQNZNAU-LJQANCHMSA-N
XLogP3.09
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide (CID 57383020) is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide is Cc1c[nH]c2ncnc(N3CCC(NC(=O)c4cccc(OCCN5CC[C@@H](F)C5)c4)CC3)c12.
What is the InChIKey of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide?
The InChIKey is RYWISRONQNZNAU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-17-14-27-23-22(17)24(29-16-28-23)32-9-6-20(7-10-32)30-25(33)18-3-2-4-21(13-18)34-12-11-31-8-5-19(26)15-31/h2-4,13-14,16,19-20H,5-12,15H2,1H3,(H,30,33)(H,27,28,29)/t19-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide?
3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 57383020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).