(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H20F2N6O3S — CID 58314952

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)(F)C5)s4)nc23)C(=O)N1
InChIInChI=1S/C23H20F2N6O3S/c24-23(25)5-6-30(11-23)22(34)17-4-3-16(35-17)15-9-18(27-14-1-2-14)31-20(28-15)13(10-26-31)7-12-8-19(32)29-21(12)33/h3-4,7,9-10,14,27H,1-2,5-6,8,11H2,(H,29,32,33)/b12-7+
InChIKeyNICBQFVVJAYACB-KPKJPENVSA-N
MW498.52 g/mol
LogP2.94
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314952) has the molecular formula C23H20F2N6O3S and a molecular weight of 498.52 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314952
Molecular FormulaC23H20F2N6O3S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)(F)C5)s4)nc23)C(=O)N1
InChIInChI=1S/C23H20F2N6O3S/c24-23(25)5-6-30(11-23)22(34)17-4-3-16(35-17)15-9-18(27-14-1-2-14)31-20(28-15)13(10-26-31)7-12-8-19(32)29-21(12)33/h3-4,7,9-10,14,27H,1-2,5-6,8,11H2,(H,29,32,33)/b12-7+
InChIKeyNICBQFVVJAYACB-KPKJPENVSA-N
XLogP2.94
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

US10100058, Example 105
CID 134540034
US10100058, Example 36
CID 134539804
N-(4-fluorophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137647865
US10100058, Example 147
CID 134539610
US10100058, Example 148
CID 134539611
US10100058, Example 232
CID 134539755
US10100058, Example 334
CID 134539766
N-(3-fluorophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137635959
N-(5-carbamoyl-2-fluorophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137653581
N-[3-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 145974357
N-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-5-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxamide
CID 155555954
N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 155560320

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314952) is (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)N5CCC(F)(F)C5)s4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NICBQFVVJAYACB-KPKJPENVSA-N. The full InChI is InChI=1S/C23H20F2N6O3S/c24-23(25)5-6-30(11-23)22(34)17-4-3-16(35-17)15-9-18(27-14-1-2-14)31-20(28-15)13(10-26-31)7-12-8-19(32)29-21(12)33/h3-4,7,9-10,14,27H,1-2,5-6,8,11H2,(H,29,32,33)/b12-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 498.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).