1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
C40H41F10IN14O2 — CID 158920986
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESNc1cnn(CC(F)F)c1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(I)nc23)CC1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4cnn(CC(F)F)c4)nc23)CC1
InChIInChI=1S/C20H20F5N7O.C15H14F3IN4O.C5H7F2N3/c21-16(22)12-31-11-14(10-26-31)27-19-28-18-15(2-1-7-32(18)29-19)13-4-8-30(9-5-13)17(33)3-6-20(23,24)25;16-15(17,18)6-3-12(24)22-8-4-10(5-9-22)11-2-1-7-23-13(11)20-14(19)21-23;6-5(7)3-10-2-4(8)1-9-10/h1-2,4,7,10-11,16H,3,5-6,8-9,12H2,(H,27,29);1-2,4,7H,3,5-6,8-9H2;1-2,5H,3,8H2
InChIKeyJHVGBYRJIAQVMR-UHFFFAOYSA-N
MW1066.75 g/mol
LogP7.92
Rot. Bonds12
About 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 158920986) has the molecular formula C40H41F10IN14O2 and a molecular weight of 1066.75 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one |
|---|---|
| PubChem CID | 158920986 |
| Molecular Formula | C40H41F10IN14O2 |
| Molecular Weight | 1066.75 g/mol |
| Exact Mass | 1066.24 |
| IUPAC Name | 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one |
| SMILES | Nc1cnn(CC(F)F)c1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(I)nc23)CC1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4cnn(CC(F)F)c4)nc23)CC1 |
| InChI | InChI=1S/C20H20F5N7O.C15H14F3IN4O.C5H7F2N3/c21-16(22)12-31-11-14(10-26-31)27-19-28-18-15(2-1-7-32(18)29-19)13-4-8-30(9-5-13)17(33)3-6-20(23,24)25;16-15(17,18)6-3-12(24)22-8-4-10(5-9-22)11-2-1-7-23-13(11)20-14(19)21-23;6-5(7)3-10-2-4(8)1-9-10/h1-2,4,7,10-11,16H,3,5-6,8-9,12H2,(H,27,29);1-2,4,7H,3,5-6,8-9H2;1-2,5H,3,8H2 |
| InChIKey | JHVGBYRJIAQVMR-UHFFFAOYSA-N |
| XLogP | 7.92 |
| TPSA | 174.69 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1066.75 |
| LogP ≤ 5 | 7.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 158920986) is 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is Nc1cnn(CC(F)F)c1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(I)nc23)CC1.O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4cnn(CC(F)F)c4)nc23)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is JHVGBYRJIAQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N7O.C15H14F3IN4O.C5H7F2N3/c21-16(22)12-31-11-14(10-26-31)27-19-28-18-15(2-1-7-32(18)29-19)13-4-8-30(9-5-13)17(33)3-6-20(23,24)25;16-15(17,18)6-3-12(24)22-8-4-10(5-9-22)11-2-1-7-23-13(11)20-14(19)21-23;6-5(7)3-10-2-4(8)1-9-10/h1-2,4,7,10-11,16H,3,5-6,8-9,12H2,(H,27,29);1-2,4,7H,3,5-6,8-9H2;1-2,5H,3,8H2.
What are the key properties of 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 1066.75 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyrazol-4-amine;1-[4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[4-(2-iodo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 158920986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158920986 — identifiers, structure, computed properties (public domain)
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