N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide

C30H28F4N6O3 — CID 118411502

IUPACN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)NCc2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1
InChIInChI=1S/C30H28F4N6O3/c1-39-12-13-43-26(17-39)29(42)35-16-19-8-9-25(27(36-19)18-6-4-3-5-7-18)37-28(41)21-14-20(24-10-11-40(2)38-24)22(15-23(21)31)30(32,33)34/h3-11,14-15,26H,12-13,16-17H2,1-2H3,(H,35,42)(H,37,41)
InChIKeyVMULFXHADJJROC-UHFFFAOYSA-N
MW596.59 g/mol
LogP4.51
Rot. Bonds7

About N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide

N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide (PubChem CID 118411502) has the molecular formula C30H28F4N6O3 and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide
PubChem CID118411502
Molecular FormulaC30H28F4N6O3
Molecular Weight596.59 g/mol
Exact Mass596.22
IUPAC NameN-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide
SMILESCN1CCOC(C(=O)NCc2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1
InChIInChI=1S/C30H28F4N6O3/c1-39-12-13-43-26(17-39)29(42)35-16-19-8-9-25(27(36-19)18-6-4-3-5-7-18)37-28(41)21-14-20(24-10-11-40(2)38-24)22(15-23(21)31)30(32,33)34/h3-11,14-15,26H,12-13,16-17H2,1-2H3,(H,35,42)(H,37,41)
InChIKeyVMULFXHADJJROC-UHFFFAOYSA-N
XLogP4.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide?
The IUPAC name of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide (CID 118411502) is N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide.
What is the SMILES notation for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide?
The canonical SMILES for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide is CN1CCOC(C(=O)NCc2ccc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1.
What is the InChIKey of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide?
The InChIKey is VMULFXHADJJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O3/c1-39-12-13-43-26(17-39)29(42)35-16-19-8-9-25(27(36-19)18-6-4-3-5-7-18)37-28(41)21-14-20(24-10-11-40(2)38-24)22(15-23(21)31)30(32,33)34/h3-11,14-15,26H,12-13,16-17H2,1-2H3,(H,35,42)(H,37,41).
What are the key properties of N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide?
N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide has a molecular weight of 596.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-2-pyridinyl]methyl]-4-methylmorpholine-2-carboxamide is sourced from PubChem (CID 118411502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).