2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol

C20H22ClFN6O3 — CID 77295150

IUPAC2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
SMILESCC(C)(C)c1cc(Nc2nc(NC(CO)c3ccc(F)cc3)c([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C20H22ClFN6O3/c1-20(2,3)16-9-17(27-26-16)24-18-13(21)8-15(28(30)31)19(25-18)23-14(10-29)11-4-6-12(22)7-5-11/h4-9,14,29H,10H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyZIBMRAQGPGODTN-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.69
Rot. Bonds7

About 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol

2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol (PubChem CID 77295150) has the molecular formula C20H22ClFN6O3 and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
PubChem CID77295150
Molecular FormulaC20H22ClFN6O3
Molecular Weight448.89 g/mol
Exact Mass448.14
IUPAC Name2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
SMILESCC(C)(C)c1cc(Nc2nc(NC(CO)c3ccc(F)cc3)c([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C20H22ClFN6O3/c1-20(2,3)16-9-17(27-26-16)24-18-13(21)8-15(28(30)31)19(25-18)23-14(10-29)11-4-6-12(22)7-5-11/h4-9,14,29H,10H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyZIBMRAQGPGODTN-UHFFFAOYSA-N
XLogP4.69
TPSA129.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol (CID 77295150) is 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol is CC(C)(C)c1cc(Nc2nc(NC(CO)c3ccc(F)cc3)c([N+](=O)[O-])cc2Cl)n[nH]1.
What is the InChIKey of 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol?
The InChIKey is ZIBMRAQGPGODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O3/c1-20(2,3)16-9-17(27-26-16)24-18-13(21)8-15(28(30)31)19(25-18)23-14(10-29)11-4-6-12(22)7-5-11/h4-9,14,29H,10H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol?
2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol has a molecular weight of 448.89 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 77295150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).