4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide

C17H16F3N7O2 — CID 139358291

IUPAC4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide
SMILESNC(=O)C1COCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)12-8-27-11(5-24-14(27)6-23-12)16-22-2-1-13(25-16)26-3-4-29-9-10(7-26)15(21)28/h1-2,5-6,8,10H,3-4,7,9H2,(H2,21,28)
InChIKeyDIMPODFAEOEIKC-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.14
Rot. Bonds3

About 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide

4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide (PubChem CID 139358291) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide.

Molecular Properties

Compound Name4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide
PubChem CID139358291
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide
SMILESNC(=O)C1COCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)12-8-27-11(5-24-14(27)6-23-12)16-22-2-1-13(25-16)26-3-4-29-9-10(7-26)15(21)28/h1-2,5-6,8,10H,3-4,7,9H2,(H2,21,28)
InChIKeyDIMPODFAEOEIKC-UHFFFAOYSA-N
XLogP1.14
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide?
The IUPAC name of 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide (CID 139358291) is 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide.
What is the SMILES notation for 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide?
The canonical SMILES for 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide is NC(=O)C1COCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide?
The InChIKey is DIMPODFAEOEIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c18-17(19,20)12-8-27-11(5-24-14(27)6-23-12)16-22-2-1-13(25-16)26-3-4-29-9-10(7-26)15(21)28/h1-2,5-6,8,10H,3-4,7,9H2,(H2,21,28).
What are the key properties of 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide?
4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide has a molecular weight of 407.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide is sourced from PubChem (CID 139358291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).