N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H38ClN9O3S — CID 166354262

IUPACN-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5CCN(C(=O)c6cccc(C(=O)N7CCc8sccc8C7c7ccc(Cl)cc7)c6)CC5)nn4)cc3)c2n1
InChIInChI=1S/C43H38ClN9O3S/c1-26-22-27(2)53-40(46-26)36(24-45-53)41(54)47-33-12-8-28(9-13-33)37-25-52(49-48-37)34-14-18-50(19-15-34)42(55)30-4-3-5-31(23-30)43(56)51-20-16-38-35(17-21-57-38)39(51)29-6-10-32(44)11-7-29/h3-13,17,21-25,34,39H,14-16,18-20H2,1-2H3,(H,47,54)
InChIKeyZLFBFUKTOCKEOA-UHFFFAOYSA-N
MW796.36 g/mol
LogP7.84
Rot. Bonds7

About N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354262) has the molecular formula C43H38ClN9O3S and a molecular weight of 796.36 g/mol. Its IUPAC name is N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166354262
Molecular FormulaC43H38ClN9O3S
Molecular Weight796.36 g/mol
Exact Mass795.25
IUPAC NameN-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5CCN(C(=O)c6cccc(C(=O)N7CCc8sccc8C7c7ccc(Cl)cc7)c6)CC5)nn4)cc3)c2n1
InChIInChI=1S/C43H38ClN9O3S/c1-26-22-27(2)53-40(46-26)36(24-45-53)41(54)47-33-12-8-28(9-13-33)37-25-52(49-48-37)34-14-18-50(19-15-34)42(55)30-4-3-5-31(23-30)43(56)51-20-16-38-35(17-21-57-38)39(51)29-6-10-32(44)11-7-29/h3-13,17,21-25,34,39H,14-16,18-20H2,1-2H3,(H,47,54)
InChIKeyZLFBFUKTOCKEOA-UHFFFAOYSA-N
XLogP7.84
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.36
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354262) is N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5CCN(C(=O)c6cccc(C(=O)N7CCc8sccc8C7c7ccc(Cl)cc7)c6)CC5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZLFBFUKTOCKEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClN9O3S/c1-26-22-27(2)53-40(46-26)36(24-45-53)41(54)47-33-12-8-28(9-13-33)37-25-52(49-48-37)34-14-18-50(19-15-34)42(55)30-4-3-5-31(23-30)43(56)51-20-16-38-35(17-21-57-38)39(51)29-6-10-32(44)11-7-29/h3-13,17,21-25,34,39H,14-16,18-20H2,1-2H3,(H,47,54).
What are the key properties of N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 796.36 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[1-[3-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).