2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

C45H60Cl2F7N5O — CID 167537373

IUPAC2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESC.CC(C)c1ccc(F)c(Cl)n1.CC(C)c1cnn(CC(F)(F)F)c1.CC(C)c1nc(Cl)ccc1F.CCOc1cccc(C(C)C)n1.Cc1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C10H12F2.C10H15NO.2C8H9ClFN.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-4-12-10-7-5-6-9(11-10)8(2)3;1-5(2)8-6(10)3-4-7(9)11-8;1-5(2)7-4-3-6(10)8(9)11-7;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;5-8H,4H2,1-3H3;2*3-5H,1-2H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyASNQWVDLHQRIMU-UHFFFAOYSA-N
MW890.90 g/mol
LogP15.20
Rot. Bonds8

About 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 167537373) has the molecular formula C45H60Cl2F7N5O and a molecular weight of 890.90 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID167537373
Molecular FormulaC45H60Cl2F7N5O
Molecular Weight890.90 g/mol
Exact Mass889.41
IUPAC Name2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESC.CC(C)c1ccc(F)c(Cl)n1.CC(C)c1cnn(CC(F)(F)F)c1.CC(C)c1nc(Cl)ccc1F.CCOc1cccc(C(C)C)n1.Cc1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C10H12F2.C10H15NO.2C8H9ClFN.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-4-12-10-7-5-6-9(11-10)8(2)3;1-5(2)8-6(10)3-4-7(9)11-8;1-5(2)7-4-3-6(10)8(9)11-7;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;5-8H,4H2,1-3H3;2*3-5H,1-2H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyASNQWVDLHQRIMU-UHFFFAOYSA-N
XLogP15.20
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole with MolForge

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Related Compounds

7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyridine
CID 21027446
(e)-4-[2-(3,5-Dichloropyridin-4-yl)vinyl]-7-methoxy-2-trifluoromethylpyrazolo[1,5-a]pyridine
CID 24798273
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-6-(trifluoromethyl)pyridine
CID 53466378
3-Fluoro-2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]pyridine
CID 53466523
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 53466526
2-[(2,6-Difluorophenyl)methoxy]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine
CID 71105372
US20230339900, Example 128
CID 162761072
1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 146206751
3-(2-Butoxy-4-pyridinyl)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine
CID 10155494
2-(6-Ethoxy-pyridin-2-yl)-3-(4-fluoro-phenyl)-pyrazolo[1,5-a]pyridine
CID 10404576
7-(2-Fluoroethoxy)-2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridine
CID 21027353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (CID 167537373) is 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is C.CC(C)c1ccc(F)c(Cl)n1.CC(C)c1cnn(CC(F)(F)F)c1.CC(C)c1nc(Cl)ccc1F.CCOc1cccc(C(C)C)n1.Cc1cc(C(C)C)cc(F)c1F.
What is the InChIKey of 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ASNQWVDLHQRIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C10H15NO.2C8H9ClFN.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-4-12-10-7-5-6-9(11-10)8(2)3;1-5(2)8-6(10)3-4-7(9)11-8;1-5(2)7-4-3-6(10)8(9)11-7;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;5-8H,4H2,1-3H3;2*3-5H,1-2H3;3-4,6H,5H2,1-2H3;1H4.
What are the key properties of 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 890.90 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-6-propan-2-ylpyridine;6-chloro-3-fluoro-2-propan-2-ylpyridine;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;2-ethoxy-6-propan-2-ylpyridine;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 167537373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).