[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C28H24F3N7O — CID 137387330

IUPAC[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCn1c(C(=O)N2CCC(C(F)(F)F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C28H24F3N7O/c1-37-23-13-19(3-2-18(23)12-24(37)27(39)38-11-9-21(16-38)28(29,30)31)26-32-10-8-25(36-26)35-22-6-4-17(5-7-22)20-14-33-34-15-20/h2-8,10,12-15,21H,9,11,16H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyZADOFFREEJXXGS-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.79
Rot. Bonds5

About [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 137387330) has the molecular formula C28H24F3N7O and a molecular weight of 531.54 g/mol. Its IUPAC name is [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID137387330
Molecular FormulaC28H24F3N7O
Molecular Weight531.54 g/mol
Exact Mass531.20
IUPAC Name[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCn1c(C(=O)N2CCC(C(F)(F)F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C28H24F3N7O/c1-37-23-13-19(3-2-18(23)12-24(37)27(39)38-11-9-21(16-38)28(29,30)31)26-32-10-8-25(36-26)35-22-6-4-17(5-7-22)20-14-33-34-15-20/h2-8,10,12-15,21H,9,11,16H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyZADOFFREEJXXGS-UHFFFAOYSA-N
XLogP5.79
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 137387330) is [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is Cn1c(C(=O)N2CCC(C(F)(F)F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZADOFFREEJXXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O/c1-37-23-13-19(3-2-18(23)12-24(37)27(39)38-11-9-21(16-38)28(29,30)31)26-32-10-8-25(36-26)35-22-6-4-17(5-7-22)20-14-33-34-15-20/h2-8,10,12-15,21H,9,11,16H2,1H3,(H,33,34)(H,32,35,36).
What are the key properties of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 531.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 137387330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).