N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

C25H28F3N5O2 — CID 51001756

IUPACN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h8-11,13,15-16,18H,1-7,12,14H2,(H,32,34)(H,29,30,31)
InChIKeyLTFQGGCYZSMFOL-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.76
Rot. Bonds5

About N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide

N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (PubChem CID 51001756) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
PubChem CID51001756
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC NameN-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)C1CCCCC1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h8-11,13,15-16,18H,1-7,12,14H2,(H,32,34)(H,29,30,31)
InChIKeyLTFQGGCYZSMFOL-UHFFFAOYSA-N
XLogP5.76
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide (CID 51001756) is N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is O=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)C1CCCCC1.
What is the InChIKey of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
The InChIKey is LTFQGGCYZSMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)35-21-9-8-17(13-20(21)32-24(34)16-5-2-1-3-6-16)18-7-4-12-33(14-18)23-19-10-11-29-22(19)30-15-31-23/h8-11,13,15-16,18H,1-7,12,14H2,(H,32,34)(H,29,30,31).
What are the key properties of N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide?
N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide has a molecular weight of 487.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 51001756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).