7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide

C21H21ClF3N5O — CID 123441552

IUPAC7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide
SMILESCn1cc(C2=CC(C(N)=O)=NC3CC(Cc4cc(Cl)nc(C(F)(F)F)c4)CCC23)cn1
InChIInChI=1S/C21H21ClF3N5O/c1-30-10-13(9-27-30)15-8-17(20(26)31)28-16-5-11(2-3-14(15)16)4-12-6-18(21(23,24)25)29-19(22)7-12/h6-11,14,16H,2-5H2,1H3,(H2,26,31)
InChIKeyNJVOPPXVSVGOHG-UHFFFAOYSA-N
MW451.88 g/mol
LogP3.84
Rot. Bonds4

About 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide

7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide (PubChem CID 123441552) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide
PubChem CID123441552
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC Name7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide
SMILESCn1cc(C2=CC(C(N)=O)=NC3CC(Cc4cc(Cl)nc(C(F)(F)F)c4)CCC23)cn1
InChIInChI=1S/C21H21ClF3N5O/c1-30-10-13(9-27-30)15-8-17(20(26)31)28-16-5-11(2-3-14(15)16)4-12-6-18(21(23,24)25)29-19(22)7-12/h6-11,14,16H,2-5H2,1H3,(H2,26,31)
InChIKeyNJVOPPXVSVGOHG-UHFFFAOYSA-N
XLogP3.84
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide?
The IUPAC name of 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide (CID 123441552) is 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide.
What is the SMILES notation for 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide?
The canonical SMILES for 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide is Cn1cc(C2=CC(C(N)=O)=NC3CC(Cc4cc(Cl)nc(C(F)(F)F)c4)CCC23)cn1.
What is the InChIKey of 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide?
The InChIKey is NJVOPPXVSVGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-30-10-13(9-27-30)15-8-17(20(26)31)28-16-5-11(2-3-14(15)16)4-12-6-18(21(23,24)25)29-19(22)7-12/h6-11,14,16H,2-5H2,1H3,(H2,26,31).
What are the key properties of 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide?
7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-(1-methylpyrazol-4-yl)-4a,5,6,7,8,8a-hexahydroquinoline-2-carboxamide is sourced from PubChem (CID 123441552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).