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

C38H43F3N6O7 — CID 122528077

IUPAC[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC(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/C36H42N6O5.C2HF3O2/c1-21(2)39-34(44)27-13-15-30(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)40-29-14-12-28-20-38-42-31(28)18-29)41-33(43)26-10-6-24(7-11-26)19-37-36(46)47;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)(H,41,43)(H,46,47);(H,6,7)/t24?,26?,32-;/m0./s1
InChIKeyRCJSJRLWLAFOGF-YPZUSCDFSA-N
MW752.79 g/mol
LogP6.05
Rot. Bonds11

About [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 122528077) has the molecular formula C38H43F3N6O7 and a molecular weight of 752.79 g/mol. Its IUPAC name is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID122528077
Molecular FormulaC38H43F3N6O7
Molecular Weight752.79 g/mol
Exact Mass752.31
IUPAC Name[4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)NC(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/C36H42N6O5.C2HF3O2/c1-21(2)39-34(44)27-13-15-30(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)40-29-14-12-28-20-38-42-31(28)18-29)41-33(43)26-10-6-24(7-11-26)19-37-36(46)47;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)(H,41,43)(H,46,47);(H,6,7)/t24?,26?,32-;/m0./s1
InChIKeyRCJSJRLWLAFOGF-YPZUSCDFSA-N
XLogP6.05
TPSA202.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.79
LogP ≤ 56.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid (CID 122528077) is [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NC(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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RCJSJRLWLAFOGF-YPZUSCDFSA-N. The full InChI is InChI=1S/C36H42N6O5.C2HF3O2/c1-21(2)39-34(44)27-13-15-30(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)40-29-14-12-28-20-38-42-31(28)18-29)41-33(43)26-10-6-24(7-11-26)19-37-36(46)47;3-2(4,5)1(6)7/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)(H,41,43)(H,46,47);(H,6,7)/t24?,26?,32-;/m0./s1.
What are the key properties of [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 752.79 g/mol, XLogP of 6.05, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(1H-indazol-6-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122528077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).