3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C22H22FN7O2 — CID 137031963

IUPAC3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCC(/N=c1\nc(N2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)c1ccccc1
InChIInChI=1S/C22H22FN7O2/c1-13(14-5-3-2-4-6-14)25-21-27-19-16(9-15-10-18(31)26-20(15)32)11-24-30(19)22(28-21)29-8-7-17(23)12-29/h2-6,9-11,13,17,26,31-32H,7-8,12H2,1H3/b16-9?,25-21-
InChIKeyNTEKGHFAFSFPTC-NACXRBSRSA-N
MW435.46 g/mol
LogP1.62
Rot. Bonds4

About 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137031963) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137031963
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCC(/N=c1\nc(N2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)c1ccccc1
InChIInChI=1S/C22H22FN7O2/c1-13(14-5-3-2-4-6-14)25-21-27-19-16(9-15-10-18(31)26-20(15)32)11-24-30(19)22(28-21)29-8-7-17(23)12-29/h2-6,9-11,13,17,26,31-32H,7-8,12H2,1H3/b16-9?,25-21-
InChIKeyNTEKGHFAFSFPTC-NACXRBSRSA-N
XLogP1.62
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137031963) is 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is CC(/N=c1\nc(N2CCC(F)C2)n2ncc(=Cc3cc(O)[nH]c3O)c2n1)c1ccccc1.
What is the InChIKey of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is NTEKGHFAFSFPTC-NACXRBSRSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13(14-5-3-2-4-6-14)25-21-27-19-16(9-15-10-18(31)26-20(15)32)11-24-30(19)22(28-21)29-8-7-17(23)12-29/h2-6,9-11,13,17,26,31-32H,7-8,12H2,1H3/b16-9?,25-21-.
What are the key properties of 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 435.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137031963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).