N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide

C23H20F3N7O4 — CID 127039885

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N7O4/c1-11(20(27)34)29-22(36)18-15-8-3-12(9-17(15)31-32-18)30-21(35)16-10-28-33(19(16)23(24,25)26)13-4-6-14(37-2)7-5-13/h3-11H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t11-/m0/s1
InChIKeyIGQMGCRSLGRVOI-NSHDSACASA-N
MW515.45 g/mol
LogP2.63
Rot. Bonds7

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide (PubChem CID 127039885) has the molecular formula C23H20F3N7O4 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide
PubChem CID127039885
Molecular FormulaC23H20F3N7O4
Molecular Weight515.45 g/mol
Exact Mass515.15
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N7O4/c1-11(20(27)34)29-22(36)18-15-8-3-12(9-17(15)31-32-18)30-21(35)16-10-28-33(19(16)23(24,25)26)13-4-6-14(37-2)7-5-13/h3-11H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t11-/m0/s1
InChIKeyIGQMGCRSLGRVOI-NSHDSACASA-N
XLogP2.63
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 52.63
H-Bond Donors ≤ 54
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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide (CID 127039885) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide?
The InChIKey is IGQMGCRSLGRVOI-NSHDSACASA-N. The full InChI is InChI=1S/C23H20F3N7O4/c1-11(20(27)34)29-22(36)18-15-8-3-12(9-17(15)31-32-18)30-21(35)16-10-28-33(19(16)23(24,25)26)13-4-6-14(37-2)7-5-13/h3-11H,1-2H3,(H2,27,34)(H,29,36)(H,30,35)(H,31,32)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide has a molecular weight of 515.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 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-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127039885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).