3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C31H29F6N5O3 — CID 163829347

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 163829347) has the molecular formula C31H29F6N5O3 and a molecular weight of 633.59 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 163829347
• Molecular Formula: C31H29F6N5O3
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.22
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• SMILES: CC1(O)CCCc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3C3=CC(C(N)=O)C(F)C=C3)c21
• InChI: InChI=1S/C31H29F6N5O3/c1-30(45)8-2-4-21-27(31(35,36)37)41-42(28(21)30)15-25(43)40-24(12-16-10-18(32)14-19(33)11-16)26-20(5-3-9-39-26)17-6-7-23(34)22(13-17)29(38)44/h3,5-7,9-11,13-14,22-24,45H,2,4,8,12,15H2,1H3,(H2,38,44)(H,40,43)/t22?,23?,24-,30?/m0/s1
• InChIKey: OCIGOLYNMMRARD-PDXONNIISA-N
• XLogP: 4.61
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 163829347) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is CC1(O)CCCc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3C3=CC(C(N)=O)C(F)C=C3)c21.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The InChIKey is OCIGOLYNMMRARD-PDXONNIISA-N. The full InChI is InChI=1S/C31H29F6N5O3/c1-30(45)8-2-4-21-27(31(35,36)37)41-42(28(21)30)15-25(43)40-24(12-16-10-18(32)14-19(33)11-16)26-20(5-3-9-39-26)17-6-7-23(34)22(13-17)29(38)44/h3,5-7,9-11,13-14,22-24,45H,2,4,8,12,15H2,1H3,(H2,38,44)(H,40,43)/t22?,23?,24-,30?/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 633.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-hydroxy-7-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 163829347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).