tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane

C34H41Cl2F3N6O6 — CID 142372500

IUPACtert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane
SMILESC=CN(NC(C)=O)c1ccc(C(=O)OC(C)(C)C)c(Cl)n1.CC(C)(C)OC(=O)c1ccc(-n2ccc(OC3CC3)n2)nc1Cl.FC(F)(F)C1CC1
InChIInChI=1S/C16H18ClN3O3.C14H18ClN3O3.C4H5F3/c1-16(2,3)23-15(21)11-6-7-12(18-14(11)17)20-9-8-13(19-20)22-10-4-5-10;1-6-18(17-9(2)19)11-8-7-10(12(15)16-11)13(20)21-14(3,4)5;5-4(6,7)3-1-2-3/h6-10H,4-5H2,1-3H3;6-8H,1H2,2-5H3,(H,17,19);3H,1-2H2
InChIKeyPRPVNUYUASQHCF-UHFFFAOYSA-N
MW757.64 g/mol
LogP8.07
Rot. Bonds8

About tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane

tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane (PubChem CID 142372500) has the molecular formula C34H41Cl2F3N6O6 and a molecular weight of 757.64 g/mol. Its IUPAC name is tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane.

Molecular Properties

Compound Nametert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane
PubChem CID142372500
Molecular FormulaC34H41Cl2F3N6O6
Molecular Weight757.64 g/mol
Exact Mass756.24
IUPAC Nametert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane
SMILESC=CN(NC(C)=O)c1ccc(C(=O)OC(C)(C)C)c(Cl)n1.CC(C)(C)OC(=O)c1ccc(-n2ccc(OC3CC3)n2)nc1Cl.FC(F)(F)C1CC1
InChIInChI=1S/C16H18ClN3O3.C14H18ClN3O3.C4H5F3/c1-16(2,3)23-15(21)11-6-7-12(18-14(11)17)20-9-8-13(19-20)22-10-4-5-10;1-6-18(17-9(2)19)11-8-7-10(12(15)16-11)13(20)21-14(3,4)5;5-4(6,7)3-1-2-3/h6-10H,4-5H2,1-3H3;6-8H,1H2,2-5H3,(H,17,19);3H,1-2H2
InChIKeyPRPVNUYUASQHCF-UHFFFAOYSA-N
XLogP8.07
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.64
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinic acid
CID 134587323
tert-butyl 2-chloro-6-(3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl)nicotinate
CID 134587338
Tert-butyl 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylate
CID 139389738
Ethyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393471
Tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393497
2-Chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393498
2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393527
2-chloro-6-[3-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393529
2-chloro-6-[3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393543
2-chloro-6-[3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393544
Tert-butyl 2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylate
CID 134393586
2-Chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 134393588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane?
The IUPAC name of tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane (CID 142372500) is tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane.
What is the SMILES notation for tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane?
The canonical SMILES for tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane is C=CN(NC(C)=O)c1ccc(C(=O)OC(C)(C)C)c(Cl)n1.CC(C)(C)OC(=O)c1ccc(-n2ccc(OC3CC3)n2)nc1Cl.FC(F)(F)C1CC1.
What is the InChIKey of tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane?
The InChIKey is PRPVNUYUASQHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3.C14H18ClN3O3.C4H5F3/c1-16(2,3)23-15(21)11-6-7-12(18-14(11)17)20-9-8-13(19-20)22-10-4-5-10;1-6-18(17-9(2)19)11-8-7-10(12(15)16-11)13(20)21-14(3,4)5;5-4(6,7)3-1-2-3/h6-10H,4-5H2,1-3H3;6-8H,1H2,2-5H3,(H,17,19);3H,1-2H2.
What are the key properties of tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane?
tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane has a molecular weight of 757.64 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[acetamido(ethenyl)amino]-2-chloropyridine-3-carboxylate;tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate;trifluoromethylcyclopropane is sourced from PubChem (CID 142372500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).