N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide

C20H19FN4O3 — CID 59797212

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@@H](C)C(N)=O)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C20H19FN4O3/c1-11(19(22)26)23-20(27)14-8-10-16-17(18(14)28-2)15(24-25-16)9-5-12-3-6-13(21)7-4-12/h3-11H,1-2H3,(H2,22,26)(H,23,27)(H,24,25)/b9-5+/t11-/m0/s1
InChIKeyCVECUGGZEBMVQW-NKLKJHRZSA-N
MW382.40 g/mol
LogP2.48
Rot. Bonds6

About N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 59797212) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID59797212
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@@H](C)C(N)=O)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C20H19FN4O3/c1-11(19(22)26)23-20(27)14-8-10-16-17(18(14)28-2)15(24-25-16)9-5-12-3-6-13(21)7-4-12/h3-11H,1-2H3,(H2,22,26)(H,23,27)(H,24,25)/b9-5+/t11-/m0/s1
InChIKeyCVECUGGZEBMVQW-NKLKJHRZSA-N
XLogP2.48
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide (CID 59797212) is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@@H](C)C(N)=O)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is CVECUGGZEBMVQW-NKLKJHRZSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-11(19(22)26)23-20(27)14-8-10-16-17(18(14)28-2)15(24-25-16)9-5-12-3-6-13(21)7-4-12/h3-11H,1-2H3,(H2,22,26)(H,23,27)(H,24,25)/b9-5+/t11-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 59797212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).