[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine

C22H24FN5O2 — CID 68899102

IUPAC[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])c(C3(CN)CC3)n2)[nH]1
InChIInChI=1S/C22H24FN5O2/c1-21(2,3)20-26-17(13-4-6-14(23)7-5-13)18(27-20)15-8-9-16(28(29)30)19(25-15)22(12-24)10-11-22/h4-9H,10-12,24H2,1-3H3,(H,26,27)
InChIKeyOBINNCYYZVRPST-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.47
Rot. Bonds5

About [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine

[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine (PubChem CID 68899102) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine
PubChem CID68899102
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine
SMILESCC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])c(C3(CN)CC3)n2)[nH]1
InChIInChI=1S/C22H24FN5O2/c1-21(2,3)20-26-17(13-4-6-14(23)7-5-13)18(27-20)15-8-9-16(28(29)30)19(25-15)22(12-24)10-11-22/h4-9H,10-12,24H2,1-3H3,(H,26,27)
InChIKeyOBINNCYYZVRPST-UHFFFAOYSA-N
XLogP4.47
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine;dihydrochloride
CID 68870770
N-(cyclopropylmethyl)-6-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitropyridin-2-amine
CID 68868006
[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid
CID 175061112
[1-(2-nitrophenyl)cyclopropyl]methanamine
CID 55253012
2-tert-butyl-5-(4-methylsulfonylphenyl)-4-phenyl-1H-imidazole
CID 18463750
5-(2-tert-butyl-4-phenyl-1H-imidazol-5-yl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 87616219
1-(5-fluoro-2-nitrophenyl)cyclopropan-1-amine
CID 130160401
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
2-[4-(4-fluorophenyl)-2-methyl-1H-imidazol-5-yl]ethanamine
CID 82285806
1-(6-amino-5-nitro-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 79816474
2-(4-fluorophenyl)-5-methyl-3-nitropyridine
CID 46313040
6-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
CID 11464289

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine?
The IUPAC name of [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine (CID 68899102) is [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine is CC(C)(C)c1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])c(C3(CN)CC3)n2)[nH]1.
What is the InChIKey of [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine?
The InChIKey is OBINNCYYZVRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-21(2,3)20-26-17(13-4-6-14(23)7-5-13)18(27-20)15-8-9-16(28(29)30)19(25-15)22(12-24)10-11-22/h4-9H,10-12,24H2,1-3H3,(H,26,27).
What are the key properties of [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine?
[1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine has a molecular weight of 409.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitro-2-pyridinyl]cyclopropyl]methanamine is sourced from PubChem (CID 68899102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).