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

C21H18F2N6O3S — CID 58313966

IUPAC5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCC(F)F)s4)nc23)C(=O)N1
InChIInChI=1S/C21H18F2N6O3S/c22-16(23)9-24-21(32)15-4-3-14(33-15)13-7-17(26-12-1-2-12)29-19(27-13)11(8-25-29)5-10-6-18(30)28-20(10)31/h3-5,7-8,12,16,26H,1-2,6,9H2,(H,24,32)(H,28,30,31)/b10-5+
InChIKeyRFZXEBKDVLVNJI-BJMVGYQFSA-N
MW472.48 g/mol
LogP2.46
Rot. Bonds7

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

5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide (PubChem CID 58313966) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
PubChem CID58313966
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCC(F)F)s4)nc23)C(=O)N1
InChIInChI=1S/C21H18F2N6O3S/c22-16(23)9-24-21(32)15-4-3-14(33-15)13-7-17(26-12-1-2-12)29-19(27-13)11(8-25-29)5-10-6-18(30)28-20(10)31/h3-5,7-8,12,16,26H,1-2,6,9H2,(H,24,32)(H,28,30,31)/b10-5+
InChIKeyRFZXEBKDVLVNJI-BJMVGYQFSA-N
XLogP2.46
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide (CID 58313966) is 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCC(F)F)s4)nc23)C(=O)N1.
What is the InChIKey of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
The InChIKey is RFZXEBKDVLVNJI-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c22-16(23)9-24-21(32)15-4-3-14(33-15)13-7-17(26-12-1-2-12)29-19(27-13)11(8-25-29)5-10-6-18(30)28-20(10)31/h3-5,7-8,12,16,26H,1-2,6,9H2,(H,24,32)(H,28,30,31)/b10-5+.
What are the key properties of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide?
5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 58313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).