N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide

C30H27F3N8O3 — CID 127039888

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F3N8O3/c1-16-13-35-15-41(16)23-10-19(9-20(11-23)30(31,32)33)28(43)38-22-5-3-4-18(8-22)14-36-21-6-7-24-25(12-21)39-40-26(24)29(44)37-17(2)27(34)42/h3-13,15,17,36H,14H2,1-2H3,(H2,34,42)(H,37,44)(H,38,43)(H,39,40)/t17-/m0/s1
InChIKeyKCKJDURDBLOYPJ-KRWDZBQOSA-N
MW604.59 g/mol
LogP4.54
Rot. Bonds9

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (PubChem CID 127039888) has the molecular formula C30H27F3N8O3 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
PubChem CID127039888
Molecular FormulaC30H27F3N8O3
Molecular Weight604.59 g/mol
Exact Mass604.22
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F3N8O3/c1-16-13-35-15-41(16)23-10-19(9-20(11-23)30(31,32)33)28(43)38-22-5-3-4-18(8-22)14-36-21-6-7-24-25(12-21)39-40-26(24)29(44)37-17(2)27(34)42/h3-13,15,17,36H,14H2,1-2H3,(H2,34,42)(H,37,44)(H,38,43)(H,39,40)/t17-/m0/s1
InChIKeyKCKJDURDBLOYPJ-KRWDZBQOSA-N
XLogP4.54
TPSA159.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (CID 127039888) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide is Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?
The InChIKey is KCKJDURDBLOYPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H27F3N8O3/c1-16-13-35-15-41(16)23-10-19(9-20(11-23)30(31,32)33)28(43)38-22-5-3-4-18(8-22)14-36-21-6-7-24-25(12-21)39-40-26(24)29(44)37-17(2)27(34)42/h3-13,15,17,36H,14H2,1-2H3,(H2,34,42)(H,37,44)(H,38,43)(H,39,40)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide has a molecular weight of 604.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127039888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).