2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C14H21F3N6O — CID 119143690

IUPAC2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)NCC(F)(F)F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C14H21F3N6O/c1-18-13(19-6-12(24)20-9-14(15,16)17)23-4-3-10(8-23)11-5-21-22(2)7-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,18,19)(H,20,24)
InChIKeyCGRIHWZWQBNXOM-UHFFFAOYSA-N
MW346.36 g/mol
LogP0.46
Rot. Bonds4

About 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 119143690) has the molecular formula C14H21F3N6O and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID119143690
Molecular FormulaC14H21F3N6O
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC Name2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)NCC(F)(F)F)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C14H21F3N6O/c1-18-13(19-6-12(24)20-9-14(15,16)17)23-4-3-10(8-23)11-5-21-22(2)7-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,18,19)(H,20,24)
InChIKeyCGRIHWZWQBNXOM-UHFFFAOYSA-N
XLogP0.46
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 119143690) is 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)NCC(F)(F)F)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is CGRIHWZWQBNXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N6O/c1-18-13(19-6-12(24)20-9-14(15,16)17)23-4-3-10(8-23)11-5-21-22(2)7-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,18,19)(H,20,24).
What are the key properties of 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 346.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 119143690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).