3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide

C21H16ClFN6O3 — CID 58314011

IUPAC3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(Cl)c4F)nc23)C(=O)N1
InChIInChI=1S/C21H16ClFN6O3/c22-14-3-1-2-13(18(14)23)21(32)27-15-8-16(25-12-4-5-12)29-19(26-15)11(9-24-29)6-10-7-17(30)28-20(10)31/h1-3,6,8-9,12,25H,4-5,7H2,(H,26,27,32)(H,28,30,31)/b10-6+
InChIKeyQASSILCAGVROFD-UXBLZVDNSA-N
MW454.85 g/mol
LogP2.78
Rot. Bonds5

About 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide

3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 58314011) has the molecular formula C21H16ClFN6O3 and a molecular weight of 454.85 g/mol. Its IUPAC name is 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID58314011
Molecular FormulaC21H16ClFN6O3
Molecular Weight454.85 g/mol
Exact Mass454.10
IUPAC Name3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(Cl)c4F)nc23)C(=O)N1
InChIInChI=1S/C21H16ClFN6O3/c22-14-3-1-2-13(18(14)23)21(32)27-15-8-16(25-12-4-5-12)29-19(26-15)11(9-24-29)6-10-7-17(30)28-20(10)31/h1-3,6,8-9,12,25H,4-5,7H2,(H,26,27,32)(H,28,30,31)/b10-6+
InChIKeyQASSILCAGVROFD-UXBLZVDNSA-N
XLogP2.78
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196799
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315146
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
(3E)-3-[[5-(3-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 58314692

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide (CID 58314011) is 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(Cl)c4F)nc23)C(=O)N1.
What is the InChIKey of 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is QASSILCAGVROFD-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H16ClFN6O3/c22-14-3-1-2-13(18(14)23)21(32)27-15-8-16(25-12-4-5-12)29-19(26-15)11(9-24-29)6-10-7-17(30)28-20(10)31/h1-3,6,8-9,12,25H,4-5,7H2,(H,26,27,32)(H,28,30,31)/b10-6+.
What are the key properties of 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide?
3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 454.85 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 58314011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).