2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C54H64ClF2N13O3 — CID 176984264

About 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 176984264) has the molecular formula C54H64ClF2N13O3 and a molecular weight of 1016.64 g/mol. Its IUPAC name is 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 176984264
• Molecular Formula: C54H64ClF2N13O3
• Molecular Weight: 1016.64 g/mol
• Exact Mass: 1015.49
• IUPAC Name: 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCn3c(cnc3CN3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C)c(Cl)c6)C5(C)C)cn4)CC3)C2)C1
• InChI: InChI=1S/C54H64ClF2N13O3/c1-32-10-11-39(23-43(32)55)73-51-53(3,4)50(54(51,5)6)62-49(72)35-25-59-52(60-26-35)66-19-17-65(18-20-66)31-46-58-28-38-22-37(12-16-68(38)46)70-44-13-15-67(33(2)71)30-42(44)48(63-70)69-14-8-9-34-21-40(36-27-61-64(7)29-36)41(47(56)57)24-45(34)69/h10-11,21,23-29,37,47,50-51H,8-9,12-20,22,30-31H2,1-7H3,(H,62,72)
• InChIKey: GAAALSCELKIHKR-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 147.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.64
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 176984264) is 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCn3c(cnc3CN3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C)c(Cl)c6)C5(C)C)cn4)CC3)C2)C1.

What is the InChIKey of 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is GAAALSCELKIHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64ClF2N13O3/c1-32-10-11-39(23-43(32)55)73-51-53(3,4)50(54(51,5)6)62-49(72)35-25-59-52(60-26-35)66-19-17-65(18-20-66)31-46-58-28-38-22-37(12-16-68(38)46)70-44-13-15-67(33(2)71)30-42(44)48(63-70)69-14-8-9-34-21-40(36-27-61-64(7)29-36)41(47(56)57)24-45(34)69/h10-11,21,23-29,37,47,50-51H,8-9,12-20,22,30-31H2,1-7H3,(H,62,72).

What are the key properties of 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1016.64 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]methyl]piperazin-1-yl]-N-[3-(3-chloro-4-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).