[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid

C41H49F3N6O8 — CID 122528166

IUPAC[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCOC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N6O6.C2HF3O2/c1-24-19-29(35(46)40-17-18-51-39(2,3)4)14-16-32(24)27-9-5-25(6-10-27)20-34(37(48)43-31-15-13-30-23-42-45-33(30)21-31)44-36(47)28-11-7-26(8-12-28)22-41-38(49)50;3-2(4,5)1(6)7/h5-6,9-10,13-16,19,21,23,26,28,34,41H,7-8,11-12,17-18,20,22H2,1-4H3,(H,40,46)(H,42,45)(H,43,48)(H,44,47)(H,49,50);(H,6,7)/t26?,28?,34-;/m0./s1
InChIKeyIWMBCJXHQKDBJB-YIZVSLTRSA-N
MW810.87 g/mol
LogP6.46
Rot. Bonds13

About [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid

[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 122528166) has the molecular formula C41H49F3N6O8 and a molecular weight of 810.87 g/mol. Its IUPAC name is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID122528166
Molecular FormulaC41H49F3N6O8
Molecular Weight810.87 g/mol
Exact Mass810.36
IUPAC Name[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NCCOC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N6O6.C2HF3O2/c1-24-19-29(35(46)40-17-18-51-39(2,3)4)14-16-32(24)27-9-5-25(6-10-27)20-34(37(48)43-31-15-13-30-23-42-45-33(30)21-31)44-36(47)28-11-7-26(8-12-28)22-41-38(49)50;3-2(4,5)1(6)7/h5-6,9-10,13-16,19,21,23,26,28,34,41H,7-8,11-12,17-18,20,22H2,1-4H3,(H,40,46)(H,42,45)(H,43,48)(H,44,47)(H,49,50);(H,6,7)/t26?,28?,34-;/m0./s1
InChIKeyIWMBCJXHQKDBJB-YIZVSLTRSA-N
XLogP6.46
TPSA211.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.87
LogP ≤ 56.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 122528166) is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NCCOC(C)(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IWMBCJXHQKDBJB-YIZVSLTRSA-N. The full InChI is InChI=1S/C39H48N6O6.C2HF3O2/c1-24-19-29(35(46)40-17-18-51-39(2,3)4)14-16-32(24)27-9-5-25(6-10-27)20-34(37(48)43-31-15-13-30-23-42-45-33(30)21-31)44-36(47)28-11-7-26(8-12-28)22-41-38(49)50;3-2(4,5)1(6)7/h5-6,9-10,13-16,19,21,23,26,28,34,41H,7-8,11-12,17-18,20,22H2,1-4H3,(H,40,46)(H,42,45)(H,43,48)(H,44,47)(H,49,50);(H,6,7)/t26?,28?,34-;/m0./s1.
What are the key properties of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 810.87 g/mol, XLogP of 6.46, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122528166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).