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

C19H18F2N8O3S — CID 140880365

IUPACN-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)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)C1
InChIInChI=1S/C19H18F2N8O3S/c1-22-9-19(10-27(11-19)33(31,32)17(20)21)28-8-13(7-23-28)14-3-2-4-15-24-18(26-29(14)15)25-16(30)12-5-6-12/h2-4,7-8,12,17H,5-6,9-11H2,(H,25,26,30)
InChIKeyQTLQRQWIWFESQO-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.42
Rot. Bonds7

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

N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 140880365) has the molecular formula C19H18F2N8O3S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID140880365
Molecular FormulaC19H18F2N8O3S
Molecular Weight476.47 g/mol
Exact Mass476.12
IUPAC NameN-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)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)C1
InChIInChI=1S/C19H18F2N8O3S/c1-22-9-19(10-27(11-19)33(31,32)17(20)21)28-8-13(7-23-28)14-3-2-4-15-24-18(26-29(14)15)25-16(30)12-5-6-12/h2-4,7-8,12,17H,5-6,9-11H2,(H,25,26,30)
InChIKeyQTLQRQWIWFESQO-UHFFFAOYSA-N
XLogP1.42
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 51.42
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-[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-[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 7
CID 134224916
US11414413, Example 8
CID 134224924
N-(5-(1-benzyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 42598427

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 140880365) is N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)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-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)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)C1.
What is the InChIKey of N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is QTLQRQWIWFESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N8O3S/c1-22-9-19(10-27(11-19)33(31,32)17(20)21)28-8-13(7-23-28)14-3-2-4-15-24-18(26-29(14)15)25-16(30)12-5-6-12/h2-4,7-8,12,17H,5-6,9-11H2,(H,25,26,30).
What are the key properties of N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 476.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[1-(difluoromethylsulfonyl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 140880365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).