N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

C21H18F4N4O3 — CID 153325696

IUPACN-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3ccc(F)nc3)c3c2CC(C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C21H18F4N4O3/c1-11-7-16-14(10-32-11)19(20(30)27-12-3-6-18(22)26-9-12)28-29(16)13-4-5-15(21(23,24)25)17(8-13)31-2/h3-6,8-9,11H,7,10H2,1-2H3,(H,27,30)
InChIKeyHAVRFHAHUSKSSJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.15
Rot. Bonds4

About N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 153325696) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID153325696
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC NameN-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)Nc3ccc(F)nc3)c3c2CC(C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C21H18F4N4O3/c1-11-7-16-14(10-32-11)19(20(30)27-12-3-6-18(22)26-9-12)28-29(16)13-4-5-15(21(23,24)25)17(8-13)31-2/h3-6,8-9,11H,7,10H2,1-2H3,(H,27,30)
InChIKeyHAVRFHAHUSKSSJ-UHFFFAOYSA-N
XLogP4.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (CID 153325696) is N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is COc1cc(-n2nc(C(=O)Nc3ccc(F)nc3)c3c2CC(C)OC3)ccc1C(F)(F)F.
What is the InChIKey of N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is HAVRFHAHUSKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-11-7-16-14(10-32-11)19(20(30)27-12-3-6-18(22)26-9-12)28-29(16)13-4-5-15(21(23,24)25)17(8-13)31-2/h3-6,8-9,11H,7,10H2,1-2H3,(H,27,30).
What are the key properties of N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-pyridinyl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 153325696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).