5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide

C29H23F7N6O2 — CID 90168240

About 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide

5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide (PubChem CID 90168240) has the molecular formula C29H23F7N6O2 and a molecular weight of 620.53 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide
• PubChem CID: 90168240
• Molecular Formula: C29H23F7N6O2
• Molecular Weight: 620.53 g/mol
• Exact Mass: 620.18
• IUPAC Name: 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3)cnc1F
• InChI: InChI=1S/C29H23F7N6O2/c30-16-7-14(8-17(31)11-16)9-21(23-18(4-2-6-38-23)15-10-20(28(37)44)27(34)39-12-15)40-22(43)13-42-25-19(24(41-42)26(32)33)3-1-5-29(25,35)36/h2,4,6-8,10-12,21,26H,1,3,5,9,13H2,(H2,37,44)(H,40,43)/t21-/m0/s1
• InChIKey: FGLHCYLEEJEPFP-NRFANRHFSA-N
• XLogP: 5.32
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide (CID 90168240) is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3)cnc1F.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide?

The InChIKey is FGLHCYLEEJEPFP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H23F7N6O2/c30-16-7-14(8-17(31)11-16)9-21(23-18(4-2-6-38-23)15-10-20(28(37)44)27(34)39-12-15)40-22(43)13-42-25-19(24(41-42)26(32)33)3-1-5-29(25,35)36/h2,4,6-8,10-12,21,26H,1,3,5,9,13H2,(H2,37,44)(H,40,43)/t21-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide?

5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 620.53 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 90168240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).