N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C19H17F3N8O3S — CID 140880363

IUPACN-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H17F3N8O3S/c1-23-9-18(10-28(11-18)34(32,33)19(20,21)22)29-8-13(7-24-29)14-3-2-4-15-25-17(27-30(14)15)26-16(31)12-5-6-12/h2-4,7-8,12H,5-6,9-11H2,(H,26,27,31)
InChIKeyNIURSXCBTHJACI-UHFFFAOYSA-N
MW494.46 g/mol
LogP1.72
Rot. Bonds6

About N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 140880363) has the molecular formula C19H17F3N8O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID140880363
Molecular FormulaC19H17F3N8O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC NameN-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H17F3N8O3S/c1-23-9-18(10-28(11-18)34(32,33)19(20,21)22)29-8-13(7-24-29)14-3-2-4-15-25-17(27-30(14)15)26-16(31)12-5-6-12/h2-4,7-8,12H,5-6,9-11H2,(H,26,27,31)
InChIKeyNIURSXCBTHJACI-UHFFFAOYSA-N
XLogP1.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[3-(7-{1-[3-(Cyanomethyl)-1-(cyclopropylacetyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57385891
N-[3-(7-{1-[1-[(1-Cyanocyclopropyl)carbonyl]-3-(cyanomethyl)azetidin-3-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57386161
N-[1-(4-methylphenyl)-3-(1-methylsulfonylazetidin-3-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555269
N-[3-[1-[1-(fluoromethylsulfonyl)azetidin-3-yl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328167
N-[1-(4-methylphenyl)-3-[1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357813
N-[3-(1-cyclopropylsulfonylazetidin-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357960
N-[6-[1-cyclopropyl-3-(4-fluorophenyl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 90241240
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 118537129
US11414413, Example 15
CID 134224816
US11414413, Example 12
CID 134225027
US11524968, Example 599
CID 138560838
US11414413, Example 8
CID 134224924

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 140880363) is N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is [C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is NIURSXCBTHJACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O3S/c1-23-9-18(10-28(11-18)34(32,33)19(20,21)22)29-8-13(7-24-29)14-3-2-4-15-25-17(27-30(14)15)26-16(31)12-5-6-12/h2-4,7-8,12H,5-6,9-11H2,(H,26,27,31).
What are the key properties of N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 494.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 140880363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).