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

C21H24FN5O2 — CID 166311448

IUPAC4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(OCCF)cc1
InChIInChI=1S/C21H24FN5O2/c22-8-12-29-17-3-1-16(2-4-17)21(28)24-13-15-6-10-27(11-7-15)20-18-5-9-23-19(18)25-14-26-20/h1-5,9,14-15H,6-8,10-13H2,(H,24,28)(H,23,25,26)
InChIKeyXAQKOAUSGPOCCR-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.95
Rot. Bonds7

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

4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 166311448) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
PubChem CID166311448
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(OCCF)cc1
InChIInChI=1S/C21H24FN5O2/c22-8-12-29-17-3-1-16(2-4-17)21(28)24-13-15-6-10-27(11-7-15)20-18-5-9-23-19(18)25-14-26-20/h1-5,9,14-15H,6-8,10-13H2,(H,24,28)(H,23,25,26)
InChIKeyXAQKOAUSGPOCCR-UHFFFAOYSA-N
XLogP2.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide (CID 166311448) is 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide is O=C(NCC1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(OCCF)cc1.
What is the InChIKey of 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide?
The InChIKey is XAQKOAUSGPOCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c22-8-12-29-17-3-1-16(2-4-17)21(28)24-13-15-6-10-27(11-7-15)20-18-5-9-23-19(18)25-14-26-20/h1-5,9,14-15H,6-8,10-13H2,(H,24,28)(H,23,25,26).
What are the key properties of 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide?
4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 397.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 166311448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).