(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C21H19ClFN7O2 — CID 58314421

IUPAC(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F
InChIInChI=1S/C21H19ClFN7O2/c1-10(15-8-13(22)2-5-16(15)23)25-20-28-18-12(6-11-7-17(31)27-19(11)32)9-24-30(18)21(29-20)26-14-3-4-14/h2,5-6,8-10,14H,3-4,7H2,1H3,(H,27,31,32)(H2,25,26,28,29)/b11-6+/t10-/m1/s1
InChIKeyXAFYRRFUSUMEME-VUUNSECVSA-N
MW455.88 g/mol
LogP3.09
Rot. Bonds6

About (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314421) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314421
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F
InChIInChI=1S/C21H19ClFN7O2/c1-10(15-8-13(22)2-5-16(15)23)25-20-28-18-12(6-11-7-17(31)27-19(11)32)9-24-30(18)21(29-20)26-14-3-4-14/h2,5-6,8-10,14H,3-4,7H2,1H3,(H,27,31,32)(H2,25,26,28,29)/b11-6+/t10-/m1/s1
InChIKeyXAFYRRFUSUMEME-VUUNSECVSA-N
XLogP3.09
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314659
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperidine-4-carboxamide
CID 58386330
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130299772
6-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114219
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114222
6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119478
6-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5220896
N-butan-2-yl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109354
6-[(3-chlorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109356
6-[(3-chlorophenyl)methyl]-5,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109359
6-[(3-chlorophenyl)methyl]-N-cyclopropyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109527
N-butyl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4112952

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314421) is (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(Cl)ccc1F.
What is the InChIKey of (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XAFYRRFUSUMEME-VUUNSECVSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-10(15-8-13(22)2-5-16(15)23)25-20-28-18-12(6-11-7-17(31)27-19(11)32)9-24-30(18)21(29-20)26-14-3-4-14/h2,5-6,8-10,14H,3-4,7H2,1H3,(H,27,31,32)(H2,25,26,28,29)/b11-6+/t10-/m1/s1.
What are the key properties of (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 455.88 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1R)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).