N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide

C21H19F3N4O2 — CID 142592381

IUPACN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CO[C@@H](C)C3)cn1
InChIInChI=1S/C21H19F3N4O2/c1-12-9-18-17(11-30-12)20(14-3-8-19(25-10-14)26-13(2)29)27-28(18)16-6-4-15(5-7-16)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,25,26,29)/t12-/m0/s1
InChIKeyGIUIFYTZOJLFRD-LBPRGKRZSA-N
MW416.40 g/mol
LogP4.37
Rot. Bonds3

About N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide

N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide (PubChem CID 142592381) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide
PubChem CID142592381
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CO[C@@H](C)C3)cn1
InChIInChI=1S/C21H19F3N4O2/c1-12-9-18-17(11-30-12)20(14-3-8-19(25-10-14)26-13(2)29)27-28(18)16-6-4-15(5-7-16)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,25,26,29)/t12-/m0/s1
InChIKeyGIUIFYTZOJLFRD-LBPRGKRZSA-N
XLogP4.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide (CID 142592381) is N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c3c2CO[C@@H](C)C3)cn1.
What is the InChIKey of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide?
The InChIKey is GIUIFYTZOJLFRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12-9-18-17(11-30-12)20(14-3-8-19(25-10-14)26-13(2)29)27-28(18)16-6-4-15(5-7-16)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,25,26,29)/t12-/m0/s1.
What are the key properties of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide?
N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide has a molecular weight of 416.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 142592381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).