N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

C28H30F3N7O4P2S — CID 71194463

IUPACN-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCCOP(=O)(P)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H30F3N7O4P2S/c1-4-41-44(40,43)42-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16,43H2,1-3H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyOWNLHQIWTZXEPH-UHFFFAOYSA-N
MW679.60 g/mol
LogP7.29
Rot. Bonds11

About N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 71194463) has the molecular formula C28H30F3N7O4P2S and a molecular weight of 679.60 g/mol. Its IUPAC name is N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID71194463
Molecular FormulaC28H30F3N7O4P2S
Molecular Weight679.60 g/mol
Exact Mass679.15
IUPAC NameN-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCCOP(=O)(P)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H30F3N7O4P2S/c1-4-41-44(40,43)42-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16,43H2,1-3H3,(H,32,39)(H2,33,34,35,36,37)
InChIKeyOWNLHQIWTZXEPH-UHFFFAOYSA-N
XLogP7.29
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.60
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (CID 71194463) is N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is CCOP(=O)(P)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1.
What is the InChIKey of N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is OWNLHQIWTZXEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4P2S/c1-4-41-44(40,43)42-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16,43H2,1-3H3,(H,32,39)(H2,33,34,35,36,37).
What are the key properties of N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 679.60 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[ethoxy(phosphanyl)phosphoryl]oxy-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 71194463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).