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

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).