[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

C38H46FN5O5S — CID 67030388

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)n1nc(NC(=O)c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3F)sc21
InChIInChI=1S/C38H46FN5O5S/c1-23(2)27-15-10-24(3)20-31(27)49-37(47)44-36-28(21-32(50-36)35(46)41-38(4,5)29-8-6-7-9-30(29)39)33(42-44)40-34(45)26-13-11-25(12-14-26)22-43-16-18-48-19-17-43/h6-9,11-14,21,23-24,27,31H,10,15-20,22H2,1-5H3,(H,41,46)(H,40,42,45)/t24-,27+,31-/m1/s1
InChIKeyUULIGMKRYRCZMY-DWUHQNGNSA-N
MW703.88 g/mol
LogP7.43
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030388) has the molecular formula C38H46FN5O5S and a molecular weight of 703.88 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
PubChem CID67030388
Molecular FormulaC38H46FN5O5S
Molecular Weight703.88 g/mol
Exact Mass703.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)n1nc(NC(=O)c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3F)sc21
InChIInChI=1S/C38H46FN5O5S/c1-23(2)27-15-10-24(3)20-31(27)49-37(47)44-36-28(21-32(50-36)35(46)41-38(4,5)29-8-6-7-9-30(29)39)33(42-44)40-34(45)26-13-11-25(12-14-26)22-43-16-18-48-19-17-43/h6-9,11-14,21,23-24,27,31H,10,15-20,22H2,1-5H3,(H,41,46)(H,40,42,45)/t24-,27+,31-/m1/s1
InChIKeyUULIGMKRYRCZMY-DWUHQNGNSA-N
XLogP7.43
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate (CID 67030388) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)n1nc(NC(=O)c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3F)sc21.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
The InChIKey is UULIGMKRYRCZMY-DWUHQNGNSA-N. The full InChI is InChI=1S/C38H46FN5O5S/c1-23(2)27-15-10-24(3)20-31(27)49-37(47)44-36-28(21-32(50-36)35(46)41-38(4,5)29-8-6-7-9-30(29)39)33(42-44)40-34(45)26-13-11-25(12-14-26)22-43-16-18-48-19-17-43/h6-9,11-14,21,23-24,27,31H,10,15-20,22H2,1-5H3,(H,41,46)(H,40,42,45)/t24-,27+,31-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 703.88 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-[2-(2-fluorophenyl)propan-2-ylcarbamoyl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).