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

C22H17F3N6O4 — CID 58314491

IUPACN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)35-15-3-1-2-11(7-15)20(33)29-16-9-17(27-14-4-5-14)31-19(28-16)13(10-26-31)6-12-8-18(32)30-21(12)34/h1-3,6-7,9-10,14,27H,4-5,8H2,(H,28,29,33)(H,30,32,34)/b12-6+
InChIKeyKPCRGELQXXBNLH-WUXMJOGZSA-N
MW486.41 g/mol
LogP2.88
Rot. Bonds6

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

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 58314491) has the molecular formula C22H17F3N6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
PubChem CID58314491
Molecular FormulaC22H17F3N6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC NameN-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H17F3N6O4/c23-22(24,25)35-15-3-1-2-11(7-15)20(33)29-16-9-17(27-14-4-5-14)31-19(28-16)13(10-26-31)6-12-8-18(32)30-21(12)34/h1-3,6-7,9-10,14,27H,4-5,8H2,(H,28,29,33)(H,30,32,34)/b12-6+
InChIKeyKPCRGELQXXBNLH-WUXMJOGZSA-N
XLogP2.88
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.88
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'}

Analyze N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide (CID 58314491) is N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(=O)c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is KPCRGELQXXBNLH-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H17F3N6O4/c23-22(24,25)35-15-3-1-2-11(7-15)20(33)29-16-9-17(27-14-4-5-14)31-19(28-16)13(10-26-31)6-12-8-18(32)30-21(12)34/h1-3,6-7,9-10,14,27H,4-5,8H2,(H,28,29,33)(H,30,32,34)/b12-6+.
What are the key properties of N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 486.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58314491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).