(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride

C14H18BrClFN5O2 — CID 135144696

IUPAC(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCC(C)n1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(F)cc21.Cl
InChIInChI=1S/C14H17BrFN5O2.ClH/c1-7(2)20-10-5-9(16)11(15)13(21(22)23)12(10)18-14(20)19-4-3-8(17)6-19;/h5,7-8H,3-4,6,17H2,1-2H3;1H/t8-;/m1./s1
InChIKeyKQGQPBMABFUMQG-DDWIOCJRSA-N
MW422.69 g/mol
LogP3.39
Rot. Bonds3

About (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride

(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride (PubChem CID 135144696) has the molecular formula C14H18BrClFN5O2 and a molecular weight of 422.69 g/mol. Its IUPAC name is (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
PubChem CID135144696
Molecular FormulaC14H18BrClFN5O2
Molecular Weight422.69 g/mol
Exact Mass421.03
IUPAC Name(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
SMILESCC(C)n1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(F)cc21.Cl
InChIInChI=1S/C14H17BrFN5O2.ClH/c1-7(2)20-10-5-9(16)11(15)13(21(22)23)12(10)18-14(20)19-4-3-8(17)6-19;/h5,7-8H,3-4,6,17H2,1-2H3;1H/t8-;/m1./s1
InChIKeyKQGQPBMABFUMQG-DDWIOCJRSA-N
XLogP3.39
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.69
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
(3R)-1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144674
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
5,6-dibromo-2-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 118528953
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride (CID 135144696) is (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride is CC(C)n1c(N2CC[C@@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(F)cc21.Cl.
What is the InChIKey of (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is KQGQPBMABFUMQG-DDWIOCJRSA-N. The full InChI is InChI=1S/C14H17BrFN5O2.ClH/c1-7(2)20-10-5-9(16)11(15)13(21(22)23)12(10)18-14(20)19-4-3-8(17)6-19;/h5,7-8H,3-4,6,17H2,1-2H3;1H/t8-;/m1./s1.
What are the key properties of (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride?
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 422.69 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 135144696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).