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

C41H48F3N7O9 — CID 122484083

IUPAC[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H47N7O7.C2HF3O2/c1-39(2,3)53-38(52)41-18-17-40-34(47)27-13-11-26(12-14-27)29-6-4-5-25(19-29)20-33(36(49)44-31-16-15-30-23-43-46-32(30)21-31)45-35(48)28-9-7-24(8-10-28)22-42-37(50)51;3-2(4,5)1(6)7/h4-6,11-16,19,21,23-24,28,33,42H,7-10,17-18,20,22H2,1-3H3,(H,40,47)(H,41,52)(H,43,46)(H,44,49)(H,45,48)(H,50,51);(H,6,7)/t24?,28?,33-;/m0./s1
InChIKeyBVVVMMBQWMTKKJ-IAPYYGDXSA-N
MW839.87 g/mol
LogP5.86
Rot. Bonds13

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

[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 122484083) has the molecular formula C41H48F3N7O9 and a molecular weight of 839.87 g/mol. Its IUPAC name is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID122484083
Molecular FormulaC41H48F3N7O9
Molecular Weight839.87 g/mol
Exact Mass839.35
IUPAC Name[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H47N7O7.C2HF3O2/c1-39(2,3)53-38(52)41-18-17-40-34(47)27-13-11-26(12-14-27)29-6-4-5-25(19-29)20-33(36(49)44-31-16-15-30-23-43-46-32(30)21-31)45-35(48)28-9-7-24(8-10-28)22-42-37(50)51;3-2(4,5)1(6)7/h4-6,11-16,19,21,23-24,28,33,42H,7-10,17-18,20,22H2,1-3H3,(H,40,47)(H,41,52)(H,43,46)(H,44,49)(H,45,48)(H,50,51);(H,6,7)/t24?,28?,33-;/m0./s1
InChIKeyBVVVMMBQWMTKKJ-IAPYYGDXSA-N
XLogP5.86
TPSA240.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.87
LogP ≤ 55.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 122484083) is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2cccc(C[C@H](NC(=O)C3CCC(CNC(=O)O)CC3)C(=O)Nc3ccc4cn[nH]c4c3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BVVVMMBQWMTKKJ-IAPYYGDXSA-N. The full InChI is InChI=1S/C39H47N7O7.C2HF3O2/c1-39(2,3)53-38(52)41-18-17-40-34(47)27-13-11-26(12-14-27)29-6-4-5-25(19-29)20-33(36(49)44-31-16-15-30-23-43-46-32(30)21-31)45-35(48)28-9-7-24(8-10-28)22-42-37(50)51;3-2(4,5)1(6)7/h4-6,11-16,19,21,23-24,28,33,42H,7-10,17-18,20,22H2,1-3H3,(H,40,47)(H,41,52)(H,43,46)(H,44,49)(H,45,48)(H,50,51);(H,6,7)/t24?,28?,33-;/m0./s1.
What are the key properties of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 839.87 g/mol, XLogP of 5.86, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122484083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).