4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid

C21H17FN6O4 — CID 58314311

IUPAC4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C(=O)O)cc4F)nc23)C(=O)N1
InChIInChI=1S/C21H17FN6O4/c22-14-6-10(21(31)32)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)12(9-23-28)5-11-7-18(29)27-20(11)30/h1,4-6,8-9,13,24H,2-3,7H2,(H,25,26)(H,31,32)(H,27,29,30)/b11-5+
InChIKeyCHDQDLJRWBZMSL-VZUCSPMQSA-N
MW436.40 g/mol
LogP2.31
Rot. Bonds6

About 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid

4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid (PubChem CID 58314311) has the molecular formula C21H17FN6O4 and a molecular weight of 436.40 g/mol. Its IUPAC name is 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid
PubChem CID58314311
Molecular FormulaC21H17FN6O4
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C(=O)O)cc4F)nc23)C(=O)N1
InChIInChI=1S/C21H17FN6O4/c22-14-6-10(21(31)32)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)12(9-23-28)5-11-7-18(29)27-20(11)30/h1,4-6,8-9,13,24H,2-3,7H2,(H,25,26)(H,31,32)(H,27,29,30)/b11-5+
InChIKeyCHDQDLJRWBZMSL-VZUCSPMQSA-N
XLogP2.31
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.31
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid (CID 58314311) is 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C(=O)O)cc4F)nc23)C(=O)N1.
What is the InChIKey of 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid?
The InChIKey is CHDQDLJRWBZMSL-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H17FN6O4/c22-14-6-10(21(31)32)1-4-15(14)25-16-8-17(24-13-2-3-13)28-19(26-16)12(9-23-28)5-11-7-18(29)27-20(11)30/h1,4-6,8-9,13,24H,2-3,7H2,(H,25,26)(H,31,32)(H,27,29,30)/b11-5+.
What are the key properties of 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid?
4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid has a molecular weight of 436.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 58314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).