2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide

C39H45FN8O3 — CID 168678360

IUPAC2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide
SMILESCOCCn1c(C2CC23CCN(c2cccc(OCc4ccc(C#N)cc4F)n2)CC3)nc2cc(C(=O)NC3CCC4NNC(C)C4C3)ccc21
InChIInChI=1S/C39H45FN8O3/c1-24-29-20-28(9-10-32(29)46-45-24)42-38(49)26-8-11-34-33(19-26)43-37(48(34)16-17-50-2)30-21-39(30)12-14-47(15-13-39)35-4-3-5-36(44-35)51-23-27-7-6-25(22-41)18-31(27)40/h3-8,11,18-19,24,28-30,32,45-46H,9-10,12-17,20-21,23H2,1-2H3,(H,42,49)
InChIKeyQMQDBOVQPXTSQM-UHFFFAOYSA-N
MW692.84 g/mol
LogP5.20
Rot. Bonds10

About 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 168678360) has the molecular formula C39H45FN8O3 and a molecular weight of 692.84 g/mol. Its IUPAC name is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide
PubChem CID168678360
Molecular FormulaC39H45FN8O3
Molecular Weight692.84 g/mol
Exact Mass692.36
IUPAC Name2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide
SMILESCOCCn1c(C2CC23CCN(c2cccc(OCc4ccc(C#N)cc4F)n2)CC3)nc2cc(C(=O)NC3CCC4NNC(C)C4C3)ccc21
InChIInChI=1S/C39H45FN8O3/c1-24-29-20-28(9-10-32(29)46-45-24)42-38(49)26-8-11-34-33(19-26)43-37(48(34)16-17-50-2)30-21-39(30)12-14-47(15-13-39)35-4-3-5-36(44-35)51-23-27-7-6-25(22-41)18-31(27)40/h3-8,11,18-19,24,28-30,32,45-46H,9-10,12-17,20-21,23H2,1-2H3,(H,42,49)
InChIKeyQMQDBOVQPXTSQM-UHFFFAOYSA-N
XLogP5.20
TPSA129.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

US20230271949, Example 56
CID 168678409
US20230271949, Example 124
CID 168678477
US20230271949, Example 125
CID 168678478
US20230271949, Example 126
CID 168678479
US20230271949, Example 127
CID 168678480
US20230271949, Example 128
CID 168678481
US20230271949, Example 132
CID 168678485
US20230271949, Example 133
CID 168678486
US20230271949, Example 134
CID 168678487
US20230271949, Example 177
CID 168678530
US20230271949, Example 178
CID 168678531
US20230271949, Example 179
CID 168678532

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide (CID 168678360) is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide is COCCn1c(C2CC23CCN(c2cccc(OCc4ccc(C#N)cc4F)n2)CC3)nc2cc(C(=O)NC3CCC4NNC(C)C4C3)ccc21.
What is the InChIKey of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is QMQDBOVQPXTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O3/c1-24-29-20-28(9-10-32(29)46-45-24)42-38(49)26-8-11-34-33(19-26)43-37(48(34)16-17-50-2)30-21-39(30)12-14-47(15-13-39)35-4-3-5-36(44-35)51-23-27-7-6-25(22-41)18-31(27)40/h3-8,11,18-19,24,28-30,32,45-46H,9-10,12-17,20-21,23H2,1-2H3,(H,42,49).
What are the key properties of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide?
2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 692.84 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-1-(2-methoxyethyl)-N-(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).