3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C22H21F2N7O2 — CID 137058106

IUPAC3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=N/C4CCC(F)(F)CC4)nc23)c(O)[nH]1
InChIInChI=1S/C22H21F2N7O2/c23-22(24)8-6-16(7-9-22)26-20-29-18-14(10-13-11-17(32)28-19(13)33)12-25-31(18)21(30-20)27-15-4-2-1-3-5-15/h1-5,10-12,16,28,32-33H,6-9H2,(H,26,27,30)
InChIKeyBASVQPPASLTFFT-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.63
Rot. Bonds4

About 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137058106) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137058106
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=N/C4CCC(F)(F)CC4)nc23)c(O)[nH]1
InChIInChI=1S/C22H21F2N7O2/c23-22(24)8-6-16(7-9-22)26-20-29-18-14(10-13-11-17(32)28-19(13)33)12-25-31(18)21(30-20)27-15-4-2-1-3-5-15/h1-5,10-12,16,28,32-33H,6-9H2,(H,26,27,30)
InChIKeyBASVQPPASLTFFT-UHFFFAOYSA-N
XLogP2.63
TPSA123.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137058106) is 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is Oc1cc(C=c2cnn3c(Nc4ccccc4)n/c(=N/C4CCC(F)(F)CC4)nc23)c(O)[nH]1.
What is the InChIKey of 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is BASVQPPASLTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c23-22(24)8-6-16(7-9-22)26-20-29-18-14(10-13-11-17(32)28-19(13)33)12-25-31(18)21(30-20)27-15-4-2-1-3-5-15/h1-5,10-12,16,28,32-33H,6-9H2,(H,26,27,30).
What are the key properties of 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 453.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137058106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).