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

C23H21N5O5 — CID 127038570

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)o2)cc1
InChIInChI=1S/C23H21N5O5/c1-12(21(24)29)25-23(31)20-16-8-5-14(11-17(16)27-28-20)26-22(30)19-10-9-18(33-19)13-3-6-15(32-2)7-4-13/h3-12H,1-2H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t12-/m0/s1
InChIKeyJXZXTRWILDGDQH-LBPRGKRZSA-N
MW447.45 g/mol
LogP2.69
Rot. Bonds7

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

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide (PubChem CID 127038570) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide
PubChem CID127038570
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)o2)cc1
InChIInChI=1S/C23H21N5O5/c1-12(21(24)29)25-23(31)20-16-8-5-14(11-17(16)27-28-20)26-22(30)19-10-9-18(33-19)13-3-6-15(32-2)7-4-13/h3-12H,1-2H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t12-/m0/s1
InChIKeyJXZXTRWILDGDQH-LBPRGKRZSA-N
XLogP2.69
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.69
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-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide (CID 127038570) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide is COc1ccc(-c2ccc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)o2)cc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide?
The InChIKey is JXZXTRWILDGDQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-12(21(24)29)25-23(31)20-16-8-5-14(11-17(16)27-28-20)26-22(30)19-10-9-18(33-19)13-3-6-15(32-2)7-4-13/h3-12H,1-2H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 2.69, 7 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-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127038570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).