4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C25H28F3N7OS — CID 59611772

IUPAC4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H28F3N7OS/c1-16-10-22(33-32-16)29-21-12-23(35-14-18(15-35)34-8-2-3-9-34)31-24(30-21)37-20-6-4-17(5-7-20)11-19(36)13-25(26,27)28/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H2,29,30,31,32,33)
InChIKeyOHXCRAYCKSSWGH-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.75
Rot. Bonds9

About 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 59611772) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
PubChem CID59611772
Molecular FormulaC25H28F3N7OS
Molecular Weight531.61 g/mol
Exact Mass531.20
IUPAC Name4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
SMILESCc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H28F3N7OS/c1-16-10-22(33-32-16)29-21-12-23(35-14-18(15-35)34-8-2-3-9-34)31-24(30-21)37-20-6-4-17(5-7-20)11-19(36)13-25(26,27)28/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H2,29,30,31,32,33)
InChIKeyOHXCRAYCKSSWGH-UHFFFAOYSA-N
XLogP4.75
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 59611772) is 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
The InChIKey is OHXCRAYCKSSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c1-16-10-22(33-32-16)29-21-12-23(35-14-18(15-35)34-8-2-3-9-34)31-24(30-21)37-20-6-4-17(5-7-20)11-19(36)13-25(26,27)28/h4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?
4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 531.61 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 59611772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).