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

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

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Related Compounds

N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide
CID 24956525
Bms-378806
CID 5495818
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081766
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 21081770
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081771
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-6-phenylpyridine-2-carboxamide
CID 21081778
4-fluoro-2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218604
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006

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).