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(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine

C21H26FN7O — CID 164889472

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
SMILESCC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F
InChIInChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1
InChIKeySVYGTCNKMPFCLG-KQIUPUNMSA-N
MW411.49 g/mol
LogP2.65
Rot. Bonds7

About (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine

(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine (PubChem CID 164889472) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
PubChem CID164889472
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine
SMILESCC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F
InChIInChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1
InChIKeySVYGTCNKMPFCLG-KQIUPUNMSA-N
XLogP2.65
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The IUPAC name of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine (CID 164889472) is (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine is CC[C@H](N)CNc1cc2c(/C=C/c3ccc(N4CCOCC4)nn3)n[nH]c2cc1F.
What is the InChIKey of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
The InChIKey is SVYGTCNKMPFCLG-KQIUPUNMSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-2-14(23)13-24-20-11-16-18(26-27-19(16)12-17(20)22)5-3-15-4-6-21(28-25-15)29-7-9-30-10-8-29/h3-6,11-12,14,24H,2,7-10,13,23H2,1H3,(H,26,27)/b5-3+/t14-/m0/s1.
What are the key properties of (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine?
(2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine has a molecular weight of 411.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[6-fluoro-3-[(E)-2-(6-morpholin-4-ylpyridazin-3-yl)ethenyl]-1H-indazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 164889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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