N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

C25H22F3N7OS — CID 16718400

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H22F3N7OS/c1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyHFFIVAJREHVHEA-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.88
Rot. Bonds7

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 16718400) has the molecular formula C25H22F3N7OS and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID16718400
Molecular FormulaC25H22F3N7OS
Molecular Weight525.56 g/mol
Exact Mass525.16
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H22F3N7OS/c1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyHFFIVAJREHVHEA-UHFFFAOYSA-N
XLogP5.88
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (CID 16718400) is N-[4-[4-(azetidin-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-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is HFFIVAJREHVHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7OS/c1-15-13-21(34-33-15)30-20-14-22(35-11-4-12-35)32-24(31-20)37-17-9-7-16(8-10-17)29-23(36)18-5-2-3-6-19(18)25(26,27)28/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 525.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 16718400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).