N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide

C26H20Cl2F6N4O2 — CID 2781843

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2cc(Cl)nc(Cl)c2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H20Cl2F6N4O2/c1-12-17(10-19(40-12)24(2,3)4)18-11-22(36-23(39)13-5-20(27)35-21(28)6-13)38(37-18)16-8-14(25(29,30)31)7-15(9-16)26(32,33)34/h5-11H,1-4H3,(H,36,39)
InChIKeyXCHXXJSDXQXBTB-UHFFFAOYSA-N
MW605.37 g/mol
LogP8.73
Rot. Bonds4

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide (PubChem CID 2781843) has the molecular formula C26H20Cl2F6N4O2 and a molecular weight of 605.37 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide
PubChem CID2781843
Molecular FormulaC26H20Cl2F6N4O2
Molecular Weight605.37 g/mol
Exact Mass604.09
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide
SMILESCc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2cc(Cl)nc(Cl)c2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H20Cl2F6N4O2/c1-12-17(10-19(40-12)24(2,3)4)18-11-22(36-23(39)13-5-20(27)35-21(28)6-13)38(37-18)16-8-14(25(29,30)31)7-15(9-16)26(32,33)34/h5-11H,1-4H3,(H,36,39)
InChIKeyXCHXXJSDXQXBTB-UHFFFAOYSA-N
XLogP8.73
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.37
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-(2-cyanophenyl)urea
CID 2742776
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742777
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-amine
CID 2742754
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 2742775
5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-methylfuran-3-carboxamide
CID 2742779
N-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(furan-2-yl)pyrazol-3-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 2742782
5-(4-chlorophenyl)-2-methyl-N-[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]furan-3-carboxamide
CID 2742768
2,6-Dichloro-N-(1-(3,4-dimethylphenyl)-3-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-5-yl)isonicotinamide
CID 2781842
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-furyl)-1H-pyrazol-5-yl]-2,6-dichloroisonicotinamide
CID 2781845
1-(6-chloropyridazin-3-yl)-4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135655627
(4S)-1-(6-chloropyridazin-3-yl)-4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136129121
(4R)-1-(6-chloropyridazin-3-yl)-4-[5-(2-fluorophenyl)furan-2-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136129122

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide (CID 2781843) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide is Cc1oc(C(C)(C)C)cc1-c1cc(NC(=O)c2cc(Cl)nc(Cl)c2)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide?
The InChIKey is XCHXXJSDXQXBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F6N4O2/c1-12-17(10-19(40-12)24(2,3)4)18-11-22(36-23(39)13-5-20(27)35-21(28)6-13)38(37-18)16-8-14(25(29,30)31)7-15(9-16)26(32,33)34/h5-11H,1-4H3,(H,36,39).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide has a molecular weight of 605.37 g/mol, XLogP of 8.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-2,6-dichloropyridine-4-carboxamide is sourced from PubChem (CID 2781843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).