N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

C17H29F2N7O4 — CID 85074932

IUPACN-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCC(F)(F)CNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])=NO
InChIInChI=1S/C17H29F2N7O4/c1-12(23-27)15(2,3)21-10-17(18,19)11-22-16(4,5)13(24-28)6-8-25-9-7-20-14(25)26(29)30/h7,9,21-22,27-28H,6,8,10-11H2,1-5H3
InChIKeyQLWFYLLJZWRPIL-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.23
Rot. Bonds12

About N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (PubChem CID 85074932) has the molecular formula C17H29F2N7O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
PubChem CID85074932
Molecular FormulaC17H29F2N7O4
Molecular Weight433.46 g/mol
Exact Mass433.22
IUPAC NameN-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(=NO)C(C)(C)NCC(F)(F)CNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])=NO
InChIInChI=1S/C17H29F2N7O4/c1-12(23-27)15(2,3)21-10-17(18,19)11-22-16(4,5)13(24-28)6-8-25-9-7-20-14(25)26(29)30/h7,9,21-22,27-28H,6,8,10-11H2,1-5H3
InChIKeyQLWFYLLJZWRPIL-UHFFFAOYSA-N
XLogP2.23
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tc-99m Nitroimidazole
CID 9577288
(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 22287746
4-[[2,2-Difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 22287770
2,2-difluoro-N-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
CID 53984285
4-[(3-Amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 54323124
4-(3-amino-2,2-difluoropropylamino)-4-methyl-1-(2-nitro-1H-imidazol-1-yl)-3-pentanone oxime
CID 73880184
3-[[2,2-Difluoro-3-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]propyl]amino]-3-methyl-2-oxobutanal
CID 88322615
(NE)-N-[2-[[2,2-difluoro-3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 140392506
N'-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N-(2-methyl-3-nitrosobutan-2-yl)butane-1,4-diamine
CID 123871577
(NE)-N-[3-[(3-amino-2-methylpropyl)amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 134886045
(NE)-N-[3-[[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ylidene]hydroxylamine
CID 134984124
N'-[(3E)-2-methyl-4-(2-nitroimidazol-1-yl)-3-oxidoiminobutan-2-yl]-N-[(3E)-2-methyl-3-oxidoiminobutan-2-yl]propane-1,3-diamine
CID 9577289

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The IUPAC name of N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (CID 85074932) is N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The canonical SMILES for N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is CC(=NO)C(C)(C)NCC(F)(F)CNC(C)(C)C(CCn1ccnc1[N+](=O)[O-])=NO.
What is the InChIKey of N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The InChIKey is QLWFYLLJZWRPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N7O4/c1-12(23-27)15(2,3)21-10-17(18,19)11-22-16(4,5)13(24-28)6-8-25-9-7-20-14(25)26(29)30/h7,9,21-22,27-28H,6,8,10-11H2,1-5H3.
What are the key properties of N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine has a molecular weight of 433.46 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,2-difluoro-3-[(3-hydroxyimino-2-methylbutan-2-yl)amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 85074932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).