2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C17H18F3N7O — CID 155786282

IUPAC2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C17H18F3N7O/c18-17(19,20)9-26-6-2-11(3-7-26)23-15(28)14-13-12(1-4-22-13)24-16(25-14)27-8-5-21-10-27/h1,4-5,8,10-11,22H,2-3,6-7,9H2,(H,23,28)
InChIKeyLPAZLEWLDUSFSW-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.90
Rot. Bonds4

About 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155786282) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155786282
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C17H18F3N7O/c18-17(19,20)9-26-6-2-11(3-7-26)23-15(28)14-13-12(1-4-22-13)24-16(25-14)27-8-5-21-10-27/h1,4-5,8,10-11,22H,2-3,6-7,9H2,(H,23,28)
InChIKeyLPAZLEWLDUSFSW-UHFFFAOYSA-N
XLogP1.90
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155786282) is 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCN(CC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is LPAZLEWLDUSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c18-17(19,20)9-26-6-2-11(3-7-26)23-15(28)14-13-12(1-4-22-13)24-16(25-14)27-8-5-21-10-27/h1,4-5,8,10-11,22H,2-3,6-7,9H2,(H,23,28).
What are the key properties of 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155786282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).