3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C20H26ClF3N10O2 — CID 89173733

IUPAC3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(/C=C(/C)N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)C(F)(F)F
InChIInChI=1S/C20H26ClF3N10O2/c1-10(20(22,23)24)7-11(2)34(27)8-12(35)33-5-3-19(4-6-33)9-28-18(32-19)31-17(36)13-15(25)30-16(26)14(21)29-13/h7H,1,3-6,8-9,27H2,2H3,(H4,25,26,30)(H2,28,31,32,36)/b11-7-
InChIKeyKNWDHYPUFLVTOM-XFFZJAGNSA-N
MW530.94 g/mol
LogP0.54
Rot. Bonds5

About 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89173733) has the molecular formula C20H26ClF3N10O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89173733
Molecular FormulaC20H26ClF3N10O2
Molecular Weight530.94 g/mol
Exact Mass530.19
IUPAC Name3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(/C=C(/C)N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)C(F)(F)F
InChIInChI=1S/C20H26ClF3N10O2/c1-10(20(22,23)24)7-11(2)34(27)8-12(35)33-5-3-19(4-6-33)9-28-18(32-19)31-17(36)13-15(25)30-16(26)14(21)29-13/h7H,1,3-6,8-9,27H2,2H3,(H4,25,26,30)(H2,28,31,32,36)/b11-7-
InChIKeyKNWDHYPUFLVTOM-XFFZJAGNSA-N
XLogP0.54
TPSA180.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide 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 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89173733) is 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C(/C=C(/C)N(N)CC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)C(F)(F)F.
What is the InChIKey of 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is KNWDHYPUFLVTOM-XFFZJAGNSA-N. The full InChI is InChI=1S/C20H26ClF3N10O2/c1-10(20(22,23)24)7-11(2)34(27)8-12(35)33-5-3-19(4-6-33)9-28-18(32-19)31-17(36)13-15(25)30-16(26)14(21)29-13/h7H,1,3-6,8-9,27H2,2H3,(H4,25,26,30)(H2,28,31,32,36)/b11-7-.
What are the key properties of 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 530.94 g/mol, XLogP of 0.54, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[2-[amino-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89173733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).