N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

C17H25BrF3N5O4 — CID 167783138

IUPACN-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCOCCC(CNC(=O)C1COCCN1CC(F)(F)F)NC(=O)c1cc(Br)n(C)n1
InChIInChI=1S/C17H25BrF3N5O4/c1-25-14(18)7-12(24-25)15(27)23-11(3-5-29-2)8-22-16(28)13-9-30-6-4-26(13)10-17(19,20)21/h7,11,13H,3-6,8-10H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXIEJBRYMHNCXPX-UHFFFAOYSA-N
MW500.32 g/mol
LogP0.70
Rot. Bonds9

About N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide

N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (PubChem CID 167783138) has the molecular formula C17H25BrF3N5O4 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
PubChem CID167783138
Molecular FormulaC17H25BrF3N5O4
Molecular Weight500.32 g/mol
Exact Mass499.10
IUPAC NameN-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
SMILESCOCCC(CNC(=O)C1COCCN1CC(F)(F)F)NC(=O)c1cc(Br)n(C)n1
InChIInChI=1S/C17H25BrF3N5O4/c1-25-14(18)7-12(24-25)15(27)23-11(3-5-29-2)8-22-16(28)13-9-30-6-4-26(13)10-17(19,20)21/h7,11,13H,3-6,8-10H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXIEJBRYMHNCXPX-UHFFFAOYSA-N
XLogP0.70
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The IUPAC name of N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide (CID 167783138) is N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide.
What is the SMILES notation for N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The canonical SMILES for N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is COCCC(CNC(=O)C1COCCN1CC(F)(F)F)NC(=O)c1cc(Br)n(C)n1.
What is the InChIKey of N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
The InChIKey is XIEJBRYMHNCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF3N5O4/c1-25-14(18)7-12(24-25)15(27)23-11(3-5-29-2)8-22-16(28)13-9-30-6-4-26(13)10-17(19,20)21/h7,11,13H,3-6,8-10H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide?
N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide has a molecular weight of 500.32 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-1-methylpyrazole-3-carbonyl)amino]-4-methoxybutyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide is sourced from PubChem (CID 167783138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).