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

C23H20F3N7O — CID 90114593

IUPAC4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)16-4-1-5-17(11-16)30-22(34)33-9-7-32(8-10-33)21-18-12-19(15-3-2-6-27-13-15)31-20(18)28-14-29-21/h1-6,11-14H,7-10H2,(H,30,34)(H,28,29,31)
InChIKeyJJPSVXOVJADXOK-UHFFFAOYSA-N
MW467.46 g/mol
LogP4.39
Rot. Bonds3

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

4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 90114593) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID90114593
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)16-4-1-5-17(11-16)30-22(34)33-9-7-32(8-10-33)21-18-12-19(15-3-2-6-27-13-15)31-20(18)28-14-29-21/h1-6,11-14H,7-10H2,(H,30,34)(H,28,29,31)
InChIKeyJJPSVXOVJADXOK-UHFFFAOYSA-N
XLogP4.39
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 90114593) is 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1.
What is the InChIKey of 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is JJPSVXOVJADXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O/c24-23(25,26)16-4-1-5-17(11-16)30-22(34)33-9-7-32(8-10-33)21-18-12-19(15-3-2-6-27-13-15)31-20(18)28-14-29-21/h1-6,11-14H,7-10H2,(H,30,34)(H,28,29,31).
What are the key properties of 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).