N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide

C28H27F3N4O2S — CID 170385155

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-n6nc(C)cc6C(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C28H27F3N4O2S/c1-16-9-24(28(29,30)31)35(33-16)21-5-3-18(4-6-21)14-34-8-7-23-25(34)22(15-38-23)26(37)32-20-12-27(13-20)10-19(11-27)17(2)36/h3-9,15,19-20H,10-14H2,1-2H3,(H,32,37)
InChIKeyDTQOXKGBNIHSTN-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.14
Rot. Bonds6

About N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide (PubChem CID 170385155) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
PubChem CID170385155
Molecular FormulaC28H27F3N4O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-n6nc(C)cc6C(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C28H27F3N4O2S/c1-16-9-24(28(29,30)31)35(33-16)21-5-3-18(4-6-21)14-34-8-7-23-25(34)22(15-38-23)26(37)32-20-12-27(13-20)10-19(11-27)17(2)36/h3-9,15,19-20H,10-14H2,1-2H3,(H,32,37)
InChIKeyDTQOXKGBNIHSTN-UHFFFAOYSA-N
XLogP6.14
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide (CID 170385155) is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide is CC(=O)C1CC2(CC(NC(=O)c3csc4ccn(Cc5ccc(-n6nc(C)cc6C(F)(F)F)cc5)c34)C2)C1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The InChIKey is DTQOXKGBNIHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c1-16-9-24(28(29,30)31)35(33-16)21-5-3-18(4-6-21)14-34-8-7-23-25(34)22(15-38-23)26(37)32-20-12-27(13-20)10-19(11-27)17(2)36/h3-9,15,19-20H,10-14H2,1-2H3,(H,32,37).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide is sourced from PubChem (CID 170385155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).