1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea

C28H37F2N7O2 — CID 163278140

IUPAC1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(C)(F)F)cnc2C)cn2ncnc12
InChIInChI=1S/C28H37F2N7O2/c1-7-10-14-39-26-25-32-18-33-37(25)17-24(35-26)23-15-21(16-31-19(23)4)20(5)36(9-3)27(38)34-22(11-8-2)12-13-28(6,29)30/h7-8,15-18,20,22H,1-2,9-14H2,3-6H3,(H,34,38)/t20-,22-/m1/s1
InChIKeyBDZNGSPXUWQXQF-IFMALSPDSA-N
MW541.65 g/mol
LogP5.92
Rot. Bonds14

About 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea

1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea (PubChem CID 163278140) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea.

Molecular Properties

Compound Name1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
PubChem CID163278140
Molecular FormulaC28H37F2N7O2
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
SMILESC=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(C)(F)F)cnc2C)cn2ncnc12
InChIInChI=1S/C28H37F2N7O2/c1-7-10-14-39-26-25-32-18-33-37(25)17-24(35-26)23-15-21(16-31-19(23)4)20(5)36(9-3)27(38)34-22(11-8-2)12-13-28(6,29)30/h7-8,15-18,20,22H,1-2,9-14H2,3-6H3,(H,34,38)/t20-,22-/m1/s1
InChIKeyBDZNGSPXUWQXQF-IFMALSPDSA-N
XLogP5.92
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?
The IUPAC name of 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea (CID 163278140) is 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea.
What is the SMILES notation for 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?
The canonical SMILES for 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea is C=CCCOc1nc(-c2cc([C@@H](C)N(CC)C(=O)N[C@H](CC=C)CCC(C)(F)F)cnc2C)cn2ncnc12.
What is the InChIKey of 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?
The InChIKey is BDZNGSPXUWQXQF-IFMALSPDSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-7-10-14-39-26-25-32-18-33-37(25)17-24(35-26)23-15-21(16-31-19(23)4)20(5)36(9-3)27(38)34-22(11-8-2)12-13-28(6,29)30/h7-8,15-18,20,22H,1-2,9-14H2,3-6H3,(H,34,38)/t20-,22-/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?
1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea has a molecular weight of 541.65 g/mol, XLogP of 5.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(8-but-3-enoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-6-methyl-3-pyridinyl]ethyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea is sourced from PubChem (CID 163278140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).