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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C54H60ClF2N13O3 — CID 177123120

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]piperidin-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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123120) has the molecular formula C54H60ClF2N13O3 and a molecular weight of 1012.61 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]piperidin-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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123120
• Molecular Formula: C54H60ClF2N13O3
• Molecular Weight: 1012.61 g/mol
• Exact Mass: 1011.46
• 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]piperidin-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(cnc3C3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)C2)C1
• InChI: InChI=1S/C54H60ClF2N13O3/c1-31(71)67-18-14-44-42(30-67)48(69-15-7-8-33-20-40(36-27-62-65(6)29-36)41(46(56)57)23-45(33)69)64-70(44)37-13-19-68-38(21-37)28-59-47(68)32-11-16-66(17-12-32)52-60-25-35(26-61-52)49(72)63-50-53(2,3)51(54(50,4)5)73-39-10-9-34(24-58)43(55)22-39/h9-10,20,22-23,25-29,32,37,46,50-51H,7-8,11-19,21,30H2,1-6H3,(H,63,72)
• InChIKey: ITJGPPOPTBDMIG-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 168.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.61
LogP ≤ 5	8.91
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]piperidin-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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123120) 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]piperidin-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]piperidin-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]piperidin-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(cnc3C3CCN(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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is ITJGPPOPTBDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60ClF2N13O3/c1-31(71)67-18-14-44-42(30-67)48(69-15-7-8-33-20-40(36-27-62-65(6)29-36)41(46(56)57)23-45(33)69)64-70(44)37-13-19-68-38(21-37)28-59-47(68)32-11-16-66(17-12-32)52-60-25-35(26-61-52)49(72)63-50-53(2,3)51(54(50,4)5)73-39-10-9-34(24-58)43(55)22-39/h9-10,20,22-23,25-29,32,37,46,50-51H,7-8,11-19,21,30H2,1-6H3,(H,63,72).

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]piperidin-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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1012.61 g/mol, XLogP of 8.91, 10 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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).