4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C23H20F3N7O2 — CID 90114433

IUPAC4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)CC1
InChIInChI=1S/C23H20F3N7O2/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)33-11-9-32(10-12-33)21-18-13-19(15-5-7-27-8-6-15)31-20(18)28-14-29-21/h1-8,13-14H,9-12H2,(H,30,34)(H,28,29,31)
InChIKeyXZCNMBMXOWYSQZ-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.27
Rot. Bonds4

About 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 90114433) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID90114433
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)CC1
InChIInChI=1S/C23H20F3N7O2/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)33-11-9-32(10-12-33)21-18-13-19(15-5-7-27-8-6-15)31-20(18)28-14-29-21/h1-8,13-14H,9-12H2,(H,30,34)(H,28,29,31)
InChIKeyXZCNMBMXOWYSQZ-UHFFFAOYSA-N
XLogP4.27
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 90114433) is 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4ccncc4)cc23)CC1.
What is the InChIKey of 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is XZCNMBMXOWYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c24-23(25,26)35-17-3-1-16(2-4-17)30-22(34)33-11-9-32(10-12-33)21-18-13-19(15-5-7-27-8-6-15)31-20(18)28-14-29-21/h1-8,13-14H,9-12H2,(H,30,34)(H,28,29,31).
What are the key properties of 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).