N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine

C35H32F3N7OS2 — CID 175978982

IUPACN-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ncc(CCCOc2ccc(C#CCN3C[C@@H]4[C@H](C3)C4(F)F)cc2F)s1
InChIInChI=1S/C35H32F3N7OS2/c1-21-24-9-5-15-45(32(24)43-42-31(21)41-33-40-28-10-2-3-11-30(28)48-33)34-39-18-23(47-34)8-6-16-46-29-13-12-22(17-27(29)36)7-4-14-44-19-25-26(20-44)35(25,37)38/h2-3,10-13,17-18,25-26H,5-6,8-9,14-16,19-20H2,1H3,(H,40,41,42)/t25-,26+
InChIKeyIXMUHSTUBUPHDN-WMPKNSHKSA-N
MW687.82 g/mol
LogP7.38
Rot. Bonds9

About N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine

N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 175978982) has the molecular formula C35H32F3N7OS2 and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID175978982
Molecular FormulaC35H32F3N7OS2
Molecular Weight687.82 g/mol
Exact Mass687.21
IUPAC NameN-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ncc(CCCOc2ccc(C#CCN3C[C@@H]4[C@H](C3)C4(F)F)cc2F)s1
InChIInChI=1S/C35H32F3N7OS2/c1-21-24-9-5-15-45(32(24)43-42-31(21)41-33-40-28-10-2-3-11-30(28)48-33)34-39-18-23(47-34)8-6-16-46-29-13-12-22(17-27(29)36)7-4-14-44-19-25-26(20-44)35(25,37)38/h2-3,10-13,17-18,25-26H,5-6,8-9,14-16,19-20H2,1H3,(H,40,41,42)/t25-,26+
InChIKeyIXMUHSTUBUPHDN-WMPKNSHKSA-N
XLogP7.38
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine (CID 175978982) is N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ncc(CCCOc2ccc(C#CCN3C[C@@H]4[C@H](C3)C4(F)F)cc2F)s1.
What is the InChIKey of N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is IXMUHSTUBUPHDN-WMPKNSHKSA-N. The full InChI is InChI=1S/C35H32F3N7OS2/c1-21-24-9-5-15-45(32(24)43-42-31(21)41-33-40-28-10-2-3-11-30(28)48-33)34-39-18-23(47-34)8-6-16-46-29-13-12-22(17-27(29)36)7-4-14-44-19-25-26(20-44)35(25,37)38/h2-3,10-13,17-18,25-26H,5-6,8-9,14-16,19-20H2,1H3,(H,40,41,42)/t25-,26+.
What are the key properties of N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine?
N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 687.82 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[5-[3-[4-[3-[(1S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175978982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).