butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine

C27H27ClF2N6O2 — CID 160697908

IUPACbutyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C16H18FN3O2.C11H9ClFN3/c1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7/h7-11H,2-6H2,1H3;3-7H,1-2H2
InChIKeyRQFQWBLSCLVVJI-UHFFFAOYSA-N
MW541.00 g/mol
LogP6.18
Rot. Bonds8

About butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine

butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine (PubChem CID 160697908) has the molecular formula C27H27ClF2N6O2 and a molecular weight of 541.00 g/mol. Its IUPAC name is butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine.

Molecular Properties

Compound Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine
PubChem CID160697908
Molecular FormulaC27H27ClF2N6O2
Molecular Weight541.00 g/mol
Exact Mass540.19
IUPAC Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C16H18FN3O2.C11H9ClFN3/c1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7/h7-11H,2-6H2,1H3;3-7H,1-2H2
InChIKeyRQFQWBLSCLVVJI-UHFFFAOYSA-N
XLogP6.18
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Ethyl 2-[3-fluoro-4-(4-methyl-imidazol-1-yl)-phenylamino]-6-isopropyl-pyrimidine-4-carboxylate
CID 57829735
Methyl 2-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-3-propylimidazo[4,5-c]pyridine-6-carboxylate
CID 69511093
Butyl 4-(4-cyclopropyl-1H-imidazol-1-yl)-5-fluoropicolinate
CID 90231903
Butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 135376284
Methyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate
CID 142350859
Ethyl 6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826458
Butyl 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-ylpyridine-2-carboxylate
CID 139581211
butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate
CID 139581267
Methyl 4-(4-cyclopropyl-1H-imidazol-1-yl)picolinate
CID 139581268
butyl 4-(4-cyclopropylimidazol-1-yl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxylate
CID 139581330
Butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate
CID 139581338
Methyl 4-(4-cyclopropylimidazol-1-yl)-5-morpholin-4-ylpyridine-2-carboxylate
CID 142350855

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine?
The IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine (CID 160697908) is butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine.
What is the SMILES notation for butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine?
The canonical SMILES for butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine?
The InChIKey is RQFQWBLSCLVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2.C11H9ClFN3/c1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7/h7-11H,2-6H2,1H3;3-7H,1-2H2.
What are the key properties of butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine?
butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine has a molecular weight of 541.00 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine-2-carboxylate;2-chloro-4-(4-cyclopropylimidazol-1-yl)-5-fluoropyridine is sourced from PubChem (CID 160697908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).