N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C29H28F4N4O2 — CID 90376447

IUPACN-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(Nc2ccccc2)=N1
InChIInChI=1S/C29H28F4N4O2/c1-28(18-25(29(31,32)33)39-26(36-28)34-21-5-3-2-4-6-21)23-17-22(11-12-24(23)30)35-27(38)37-15-13-20(14-16-37)10-9-19-7-8-19/h2-6,11-13,17,19,25H,7-8,14-16,18H2,1H3,(H,34,36)(H,35,38)/t25-,28+/m0/s1
InChIKeyUKTAUXSNTOYDRX-LBNVMWSVSA-N
MW540.56 g/mol
LogP6.44
Rot. Bonds3

About N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90376447) has the molecular formula C29H28F4N4O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90376447
Molecular FormulaC29H28F4N4O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC NameN-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(Nc2ccccc2)=N1
InChIInChI=1S/C29H28F4N4O2/c1-28(18-25(29(31,32)33)39-26(36-28)34-21-5-3-2-4-6-21)23-17-22(11-12-24(23)30)35-27(38)37-15-13-20(14-16-37)10-9-19-7-8-19/h2-6,11-13,17,19,25H,7-8,14-16,18H2,1H3,(H,34,36)(H,35,38)/t25-,28+/m0/s1
InChIKeyUKTAUXSNTOYDRX-LBNVMWSVSA-N
XLogP6.44
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90376447) is N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide is C[C@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(Nc2ccccc2)=N1.
What is the InChIKey of N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is UKTAUXSNTOYDRX-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H28F4N4O2/c1-28(18-25(29(31,32)33)39-26(36-28)34-21-5-3-2-4-6-21)23-17-22(11-12-24(23)30)35-27(38)37-15-13-20(14-16-37)10-9-19-7-8-19/h2-6,11-13,17,19,25H,7-8,14-16,18H2,1H3,(H,34,36)(H,35,38)/t25-,28+/m0/s1.
What are the key properties of N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,6S)-2-anilino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).