4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

C29H33FN8O2 — CID 67957293

IUPAC4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(CN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C29H33FN8O2/c30-23-13-21(17-37-9-11-39-12-10-37)14-26(15-23)40-25-3-7-36(8-4-25)19-24(1-5-31)38-18-22(16-35-38)28-27-2-6-32-29(27)34-20-33-28/h2,6,13-16,18,20,24-25H,1,3-4,7-12,17,19H2,(H,32,33,34)
InChIKeyKOCNCGFWFXFSOT-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.79
Rot. Bonds9

About 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile

4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (PubChem CID 67957293) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
PubChem CID67957293
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
SMILESN#CCC(CN1CCC(Oc2cc(F)cc(CN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C29H33FN8O2/c30-23-13-21(17-37-9-11-39-12-10-37)14-26(15-23)40-25-3-7-36(8-4-25)19-24(1-5-31)38-18-22(16-35-38)28-27-2-6-32-29(27)34-20-33-28/h2,6,13-16,18,20,24-25H,1,3-4,7-12,17,19H2,(H,32,33,34)
InChIKeyKOCNCGFWFXFSOT-UHFFFAOYSA-N
XLogP3.79
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile (CID 67957293) is 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is N#CCC(CN1CCC(Oc2cc(F)cc(CN3CCOCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
The InChIKey is KOCNCGFWFXFSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c30-23-13-21(17-37-9-11-39-12-10-37)14-26(15-23)40-25-3-7-36(8-4-25)19-24(1-5-31)38-18-22(16-35-38)28-27-2-6-32-29(27)34-20-33-28/h2,6,13-16,18,20,24-25H,1,3-4,7-12,17,19H2,(H,32,33,34).
What are the key properties of 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile?
4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile has a molecular weight of 544.64 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-5-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 67957293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).