N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide

C26H26ClF3N6O3 — CID 156630235

About N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide

N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 156630235) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide
• PubChem CID: 156630235
• Molecular Formula: C26H26ClF3N6O3
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide
• SMILES: Cn1nc2c(F)cc(-c3cc(NC(=O)C4CCCC(NC(=O)CC#N)C4)ncc3Cl)cc2c1C(C)(O)C(F)F
• InChI: InChI=1S/C26H26ClF3N6O3/c1-26(39,25(29)30)23-17-9-14(10-19(28)22(17)35-36(23)2)16-11-20(32-12-18(16)27)34-24(38)13-4-3-5-15(8-13)33-21(37)6-7-31/h9-13,15,25,39H,3-6,8H2,1-2H3,(H,33,37)(H,32,34,38)
• InChIKey: LZFBONWGQSJXIV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide (CID 156630235) is N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide is Cn1nc2c(F)cc(-c3cc(NC(=O)C4CCCC(NC(=O)CC#N)C4)ncc3Cl)cc2c1C(C)(O)C(F)F.

What is the InChIKey of N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide?

The InChIKey is LZFBONWGQSJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-26(39,25(29)30)23-17-9-14(10-19(28)22(17)35-36(23)2)16-11-20(32-12-18(16)27)34-24(38)13-4-3-5-15(8-13)33-21(37)6-7-31/h9-13,15,25,39H,3-6,8H2,1-2H3,(H,33,37)(H,32,34,38).

What are the key properties of N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide?

N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 562.98 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[3-(1,1-difluoro-2-hydroxypropan-2-yl)-7-fluoro-2-methylindazol-5-yl]-2-pyridinyl]-3-[(2-cyanoacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 156630235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).