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

C55H62ClF2N13O3 — CID 177123103

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]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]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 177123103) has the molecular formula C55H62ClF2N13O3 and a molecular weight of 1026.64 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]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]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 177123103
• Molecular Formula: C55H62ClF2N13O3
• Molecular Weight: 1026.64 g/mol
• Exact Mass: 1025.48
• 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]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(cnc3CC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)C2)C1
• InChI: InChI=1S/C55H62ClF2N13O3/c1-32(72)68-18-14-45-43(31-68)49(70-15-7-8-34-21-41(37-28-63-66(6)30-37)42(48(57)58)24-46(34)70)65-71(45)38-13-19-69-39(22-38)29-60-47(69)20-33-11-16-67(17-12-33)53-61-26-36(27-62-53)50(73)64-51-54(2,3)52(55(51,4)5)74-40-10-9-35(25-59)44(56)23-40/h9-10,21,23-24,26-30,33,38,48,51-52H,7-8,11-20,22,31H2,1-6H3,(H,64,73)
• InChIKey: PIOXTMJWFZLLBR-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 168.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.64
LogP ≤ 5	8.98
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]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]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 177123103) 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]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]methyl]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]methyl]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(cnc3CC3CCN(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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is PIOXTMJWFZLLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62ClF2N13O3/c1-32(72)68-18-14-45-43(31-68)49(70-15-7-8-34-21-41(37-28-63-66(6)30-37)42(48(57)58)24-46(34)70)65-71(45)38-13-19-69-39(22-38)29-60-47(69)20-33-11-16-67(17-12-33)53-61-26-36(27-62-53)50(73)64-51-54(2,3)52(55(51,4)5)74-40-10-9-35(25-59)44(56)23-40/h9-10,21,23-24,26-30,33,38,48,51-52H,7-8,11-20,22,31H2,1-6H3,(H,64,73).

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]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]methyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 1026.64 g/mol, XLogP of 8.98, 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]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177123103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).