N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (PubChem CID 144694001) has the molecular formula C36H27F7N6O2 and a molecular weight of 708.64 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

Molecular Properties

Compound Name	N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
PubChem CID	144694001
Molecular Formula	C36H27F7N6O2
Molecular Weight	708.64 g/mol
Exact Mass	708.21
IUPAC Name	N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
SMILES	CC(C)(O)C#Cc1ccc(-c2cccc3[nH]ncc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C=C[C@H]32)n1
InChI	InChI=1S/C36H27F7N6O2/c1-34(2,51)11-10-21-6-7-23(22-4-3-5-27-25(22)16-44-47-27)31(45-21)28(14-18-12-19(37)15-20(38)13-18)46-29(50)17-49-33-30(32(48-49)36(41,42)43)24-8-9-26(24)35(33,39)40/h3-9,12-13,15-16,24,26,28,51H,14,17H2,1-2H3,(H,44,47)(H,46,50)/t24-,26?,28-/m0/s1
InChIKey	PFDKHWOBSBLWNP-NBTWKBOSSA-N
XLogP	6.72
TPSA	108.72 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide (CID 144694001) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is CC(C)(O)C#Cc1ccc(-c2cccc3[nH]ncc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C=C[C@H]32)n1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

The InChIKey is PFDKHWOBSBLWNP-NBTWKBOSSA-N. The full InChI is InChI=1S/C36H27F7N6O2/c1-34(2,51)11-10-21-6-7-23(22-4-3-5-27-25(22)16-44-47-27)31(45-21)28(14-18-12-19(37)15-20(38)13-18)46-29(50)17-49-33-30(32(48-49)36(41,42)43)24-8-9-26(24)35(33,39)40/h3-9,12-13,15-16,24,26,28,51H,14,17H2,1-2H3,(H,44,47)(H,46,50)/t24-,26?,28-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide has a molecular weight of 708.64 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]-2-[(2S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide is sourced from PubChem (CID 144694001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).