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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C54H61ClF2N14O3 — CID 177123250

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-cyanophenoxy)-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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123250) has the molecular formula C54H61ClF2N14O3 and a molecular weight of 1027.63 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-cyanophenoxy)-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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123250
• Molecular Formula: C54H61ClF2N14O3
• Molecular Weight: 1027.63 g/mol
• Exact Mass: 1026.47
• 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-cyanophenoxy)-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#N)c(Cl)c6)C5(C)C)cn4)CC3)C2)C1
• InChI: InChI=1S/C54H61ClF2N14O3/c1-32(72)68-14-12-44-42(30-68)48(70-13-7-8-33-20-40(36-27-62-65(6)29-36)41(47(56)57)23-45(33)70)64-71(44)37-11-15-69-38(21-37)28-59-46(69)31-66-16-18-67(19-17-66)52-60-25-35(26-61-52)49(73)63-50-53(2,3)51(54(50,4)5)74-39-10-9-34(24-58)43(55)22-39/h9-10,20,22-23,25-29,37,47,50-51H,7-8,11-19,21,30-31H2,1-6H3,(H,63,73)
• InChIKey: UGGDFFNYEMCASH-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 171.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.63
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-cyanophenoxy)-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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123250) 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-cyanophenoxy)-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-cyanophenoxy)-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-cyanophenoxy)-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#N)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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is UGGDFFNYEMCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61ClF2N14O3/c1-32(72)68-14-12-44-42(30-68)48(70-13-7-8-33-20-40(36-27-62-65(6)29-36)41(47(56)57)23-45(33)70)64-71(44)37-11-15-69-38(21-37)28-59-46(69)31-66-16-18-67(19-17-66)52-60-25-35(26-61-52)49(73)63-50-53(2,3)51(54(50,4)5)74-39-10-9-34(24-58)43(55)22-39/h9-10,20,22-23,25-29,37,47,50-51H,7-8,11-19,21,30-31H2,1-6H3,(H,63,73).

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-cyanophenoxy)-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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1027.63 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 15 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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).