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

C23H20F3N7O3 — CID 127042129

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide
SMILESCc1cncn1-c1cc(C(=O)Nc2ccc3c(C(=O)N[C@@H](C)C(N)=O)n[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N7O3/c1-11-9-28-10-33(11)16-6-13(5-14(7-16)23(24,25)26)21(35)30-15-3-4-17-18(8-15)31-32-19(17)22(36)29-12(2)20(27)34/h3-10,12H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t12-/m0/s1
InChIKeyPQOREDMBHMVDFG-LBPRGKRZSA-N
MW499.45 g/mol
LogP2.93
Rot. Bonds6

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

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide (PubChem CID 127042129) has the molecular formula C23H20F3N7O3 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide
PubChem CID127042129
Molecular FormulaC23H20F3N7O3
Molecular Weight499.45 g/mol
Exact Mass499.16
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide
SMILESCc1cncn1-c1cc(C(=O)Nc2ccc3c(C(=O)N[C@@H](C)C(N)=O)n[nH]c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N7O3/c1-11-9-28-10-33(11)16-6-13(5-14(7-16)23(24,25)26)21(35)30-15-3-4-17-18(8-15)31-32-19(17)22(36)29-12(2)20(27)34/h3-10,12H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t12-/m0/s1
InChIKeyPQOREDMBHMVDFG-LBPRGKRZSA-N
XLogP2.93
TPSA147.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide (CID 127042129) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide is Cc1cncn1-c1cc(C(=O)Nc2ccc3c(C(=O)N[C@@H](C)C(N)=O)n[nH]c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide?
The InChIKey is PQOREDMBHMVDFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F3N7O3/c1-11-9-28-10-33(11)16-6-13(5-14(7-16)23(24,25)26)21(35)30-15-3-4-17-18(8-15)31-32-19(17)22(36)29-12(2)20(27)34/h3-10,12H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127042129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).