N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

C19H21F3IN6O2P — CID 177342096

IUPACN-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESC=Cc1nn(PI)c2ncc(-c3cnn(C)c3OC(C)CN(CC)C(=O)C(F)(F)F)cc12
InChIInChI=1S/C19H21F3IN6O2P/c1-5-15-13-7-12(8-24-16(13)29(26-15)32-23)14-9-25-27(4)17(14)31-11(3)10-28(6-2)18(30)19(20,21)22/h5,7-9,11,32H,1,6,10H2,2-4H3
InChIKeyAXZQYTMIGZBLRV-UHFFFAOYSA-N
MW580.29 g/mol
LogP4.44
Rot. Bonds8

About N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 177342096) has the molecular formula C19H21F3IN6O2P and a molecular weight of 580.29 g/mol. Its IUPAC name is N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID177342096
Molecular FormulaC19H21F3IN6O2P
Molecular Weight580.29 g/mol
Exact Mass580.05
IUPAC NameN-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESC=Cc1nn(PI)c2ncc(-c3cnn(C)c3OC(C)CN(CC)C(=O)C(F)(F)F)cc12
InChIInChI=1S/C19H21F3IN6O2P/c1-5-15-13-7-12(8-24-16(13)29(26-15)32-23)14-9-25-27(4)17(14)31-11(3)10-28(6-2)18(30)19(20,21)22/h5,7-9,11,32H,1,6,10H2,2-4H3
InChIKeyAXZQYTMIGZBLRV-UHFFFAOYSA-N
XLogP4.44
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.29
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-(3-(4-(1-(2-methoxyethyl)-1H-pyrazol-4-yl)-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)azetidin-1-yl)prop-2-en-1-one
CID 168824926
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 118120178
(E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 118120303
(E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 118120321
(E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 118120334
14-Methoxy-13,21-dimethyl-10-propan-2-yl-3-(trifluoromethyl)-4,5,10,12,13,18,20-heptazapentacyclo[14.5.2.12,5.011,15.019,22]tetracosa-1(21),2(24),3,11,14,16(23),17,19(22)-octaen-9-one
CID 153594858
14-Methoxy-13-methyl-10-propan-2-yl-3-(trifluoromethyl)-4,5,10,12,13,18,20-heptazapentacyclo[14.5.2.12,5.011,15.019,22]tetracosa-1(21),2(24),3,11,14,16(23),17,19(22)-octaen-9-one
CID 153594891
1-[3-[5-Methoxy-3-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168157269
[3-[6-(Difluoromethyl)-3-pyridinyl]-5-[3-ethoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 168167182
Tert-butyl 3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168825195
5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[3,4-c]pyridazine
CID 170786500
5-[2,4-Bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine
CID 170786502

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 177342096) is N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is C=Cc1nn(PI)c2ncc(-c3cnn(C)c3OC(C)CN(CC)C(=O)C(F)(F)F)cc12.
What is the InChIKey of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is AXZQYTMIGZBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3IN6O2P/c1-5-15-13-7-12(8-24-16(13)29(26-15)32-23)14-9-25-27(4)17(14)31-11(3)10-28(6-2)18(30)19(20,21)22/h5,7-9,11,32H,1,6,10H2,2-4H3.
What are the key properties of N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 580.29 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-b]pyridin-5-yl)-1-methylpyrazol-5-yl]oxypropyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177342096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).