2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride

C48H30Cl3F8N12O4P — CID 159292374

IUPAC2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride
SMILESNc1c2ncccc2nn1-c1ccccc1.O=C(Nc1c2ncccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H14F4N6O.C12H6F4N2O2.C12H10N4.Cl3OP/c25-18-13-17(24(26,27)28)15(21-30-10-5-11-31-21)12-16(18)23(35)32-22-20-19(8-4-9-29-20)33-34(22)14-6-2-1-3-7-14;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;13-12-11-10(7-4-8-14-11)15-16(12)9-5-2-1-3-6-9;1-5(2,3)4/h1-13H,(H,32,35);1-5H,(H,19,20);1-8H,13H2;
InChIKeyLAHDDDJNSDPCFK-UHFFFAOYSA-N
MW1128.16 g/mol
LogP13.10
Rot. Bonds7

About 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride

2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride (PubChem CID 159292374) has the molecular formula C48H30Cl3F8N12O4P and a molecular weight of 1128.16 g/mol. Its IUPAC name is 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride.

Molecular Properties

Compound Name2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride
PubChem CID159292374
Molecular FormulaC48H30Cl3F8N12O4P
Molecular Weight1128.16 g/mol
Exact Mass1126.12
IUPAC Name2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride
SMILESNc1c2ncccc2nn1-c1ccccc1.O=C(Nc1c2ncccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H14F4N6O.C12H6F4N2O2.C12H10N4.Cl3OP/c25-18-13-17(24(26,27)28)15(21-30-10-5-11-31-21)12-16(18)23(35)32-22-20-19(8-4-9-29-20)33-34(22)14-6-2-1-3-7-14;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;13-12-11-10(7-4-8-14-11)15-16(12)9-5-2-1-3-6-9;1-5(2,3)4/h1-13H,(H,32,35);1-5H,(H,19,20);1-8H,13H2;
InChIKeyLAHDDDJNSDPCFK-UHFFFAOYSA-N
XLogP13.10
TPSA222.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.16
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride with MolForge

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Related Compounds

US9862707, Example 41
CID 91933872
US10087188, Example 24
CID 121455749
US9862707, Example 48
CID 118393788
US9862707, Example 11
CID 118393828
US9862707, Example 27
CID 118393863
US9862707, Example 12
CID 118393872
US9862707, Example 29
CID 118394050
US9862707, Example 44
CID 118395475
US9862707, Example 40
CID 118408682
US9862707, Example 3
CID 118408743
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122604099
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 122609284

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride?
The IUPAC name of 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride (CID 159292374) is 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride.
What is the SMILES notation for 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride?
The canonical SMILES for 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride is Nc1c2ncccc2nn1-c1ccccc1.O=C(Nc1c2ncccc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=C(O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride?
The InChIKey is LAHDDDJNSDPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N6O.C12H6F4N2O2.C12H10N4.Cl3OP/c25-18-13-17(24(26,27)28)15(21-30-10-5-11-31-21)12-16(18)23(35)32-22-20-19(8-4-9-29-20)33-34(22)14-6-2-1-3-7-14;13-9-5-8(12(14,15)16)6(4-7(9)11(19)20)10-17-2-1-3-18-10;13-12-11-10(7-4-8-14-11)15-16(12)9-5-2-1-3-6-9;1-5(2,3)4/h1-13H,(H,32,35);1-5H,(H,19,20);1-8H,13H2;.
What are the key properties of 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride?
2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride has a molecular weight of 1128.16 g/mol, XLogP of 13.10, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;2-phenylpyrazolo[4,3-b]pyridin-3-amine;phosphoryl trichloride is sourced from PubChem (CID 159292374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).