2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H24F3N7O4 — CID 150035340

IUPAC2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)Nn2cccc2)c(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O4/c1-2-3-4-7-13(11-28(33)12-30)17(32)29(23)18-24-10-14(15(25-18)19(20,21)22)16(31)26-27-8-5-6-9-27/h5-6,8-10,12-13,33H,2-4,7,11,23H2,1H3,(H,26,31)/t13-/m1/s1
InChIKeyDIDCOVQCGLYDOU-CYBMUJFWSA-N
MW471.44 g/mol
LogP1.93
Rot. Bonds11

About 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 150035340) has the molecular formula C19H24F3N7O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID150035340
Molecular FormulaC19H24F3N7O4
Molecular Weight471.44 g/mol
Exact Mass471.18
IUPAC Name2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)Nn2cccc2)c(C(F)(F)F)n1
InChIInChI=1S/C19H24F3N7O4/c1-2-3-4-7-13(11-28(33)12-30)17(32)29(23)18-24-10-14(15(25-18)19(20,21)22)16(31)26-27-8-5-6-9-27/h5-6,8-10,12-13,33H,2-4,7,11,23H2,1H3,(H,26,31)/t13-/m1/s1
InChIKeyDIDCOVQCGLYDOU-CYBMUJFWSA-N
XLogP1.93
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 150035340) is 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)N(N)c1ncc(C(=O)Nn2cccc2)c(C(F)(F)F)n1.
What is the InChIKey of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is DIDCOVQCGLYDOU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24F3N7O4/c1-2-3-4-7-13(11-28(33)12-30)17(32)29(23)18-24-10-14(15(25-18)19(20,21)22)16(31)26-27-8-5-6-9-27/h5-6,8-10,12-13,33H,2-4,7,11,23H2,1H3,(H,26,31)/t13-/m1/s1.
What are the key properties of 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]-N-pyrrol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 150035340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).