5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C37H32F5N5O3 — CID 90162439

About 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162439) has the molecular formula C37H32F5N5O3 and a molecular weight of 689.69 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 90162439
• Molecular Formula: C37H32F5N5O3
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.24
• IUPAC Name: 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)Oc3ccccc3)c3c2CCCC3)ccc1F
• InChI: InChI=1S/C37H32F5N5O3/c1-43-36(49)29-19-23(13-14-30(29)40)27-11-7-15-44-34(27)31(18-22-16-24(38)20-25(39)17-22)45-33(48)21-47-32-12-6-5-10-28(32)35(46-47)37(41,42)50-26-8-3-2-4-9-26/h2-4,7-9,11,13-17,19-20,31H,5-6,10,12,18,21H2,1H3,(H,43,49)(H,45,48)/t31-/m0/s1
• InChIKey: JPSVENPAPDCWOO-HKBQPEDESA-N
• XLogP: 6.83
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162439) is 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)Oc3ccccc3)c3c2CCCC3)ccc1F.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is JPSVENPAPDCWOO-HKBQPEDESA-N. The full InChI is InChI=1S/C37H32F5N5O3/c1-43-36(49)29-19-23(13-14-30(29)40)27-11-7-15-44-34(27)31(18-22-16-24(38)20-25(39)17-22)45-33(48)21-47-32-12-6-5-10-28(32)35(46-47)37(41,42)50-26-8-3-2-4-9-26/h2-4,7-9,11,13-17,19-20,31H,5-6,10,12,18,21H2,1H3,(H,43,49)(H,45,48)/t31-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 689.69 g/mol, XLogP of 6.83, 11 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-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).