1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H30F3N5O2 — CID 167071940

IUPAC1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(C(=O)N1CCCC1C(=O)NCC(F)(F)F)N(N)/C=C(\N)C1CC1
InChIInChI=1S/C18H30F3N5O2/c1-17(2,3)14(26(23)9-12(22)11-6-7-11)16(28)25-8-4-5-13(25)15(27)24-10-18(19,20)21/h9,11,13-14H,4-8,10,22-23H2,1-3H3,(H,24,27)/b12-9-
InChIKeyWWDHCHMOFNTSJE-XFXZXTDPSA-N
MW405.47 g/mol
LogP1.46
Rot. Bonds6

About 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 167071940) has the molecular formula C18H30F3N5O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID167071940
Molecular FormulaC18H30F3N5O2
Molecular Weight405.47 g/mol
Exact Mass405.24
IUPAC Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C(C(=O)N1CCCC1C(=O)NCC(F)(F)F)N(N)/C=C(\N)C1CC1
InChIInChI=1S/C18H30F3N5O2/c1-17(2,3)14(26(23)9-12(22)11-6-7-11)16(28)25-8-4-5-13(25)15(27)24-10-18(19,20)21/h9,11,13-14H,4-8,10,22-23H2,1-3H3,(H,24,27)/b12-9-
InChIKeyWWDHCHMOFNTSJE-XFXZXTDPSA-N
XLogP1.46
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 167071940) is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC(C)(C)C(C(=O)N1CCCC1C(=O)NCC(F)(F)F)N(N)/C=C(\N)C1CC1.
What is the InChIKey of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WWDHCHMOFNTSJE-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H30F3N5O2/c1-17(2,3)14(26(23)9-12(22)11-6-7-11)16(28)25-8-4-5-13(25)15(27)24-10-18(19,20)21/h9,11,13-14H,4-8,10,22-23H2,1-3H3,(H,24,27)/b12-9-.
What are the key properties of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167071940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).