2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

C55H60ClN11O5 — CID 176982378

About 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide

2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (PubChem CID 176982378) has the molecular formula C55H60ClN11O5 and a molecular weight of 990.61 g/mol. Its IUPAC name is 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• PubChem CID: 176982378
• Molecular Formula: C55H60ClN11O5
• Molecular Weight: 990.61 g/mol
• Exact Mass: 989.45
• IUPAC Name: 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC6CCN(c7ncc(C(=O)NC8C(C)(C)C(Oc9ccc(C#N)c(Cl)c9)C8(C)C)cn7)CC6)nc5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C55H60ClN11O5/c1-33(68)66-22-16-47-43(32-66)48(64-67(47)39-17-23-71-24-18-39)41-8-6-7-35-25-46(60-31-42(35)41)37-10-12-45(59-28-37)50(70)58-19-13-34-14-20-65(21-15-34)53-61-29-38(30-62-53)49(69)63-51-54(2,3)52(55(51,4)5)72-40-11-9-36(27-57)44(56)26-40/h6-12,25-26,28-31,34,39,51-52H,13-24,32H2,1-5H3,(H,58,70)(H,63,69)
• InChIKey: XTSHKRFQONTCKA-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 193.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.61
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide (CID 176982378) is 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]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-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC6CCN(c7ncc(C(=O)NC8C(C)(C)C(Oc9ccc(C#N)c(Cl)c9)C8(C)C)cn7)CC6)nc5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

The InChIKey is XTSHKRFQONTCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60ClN11O5/c1-33(68)66-22-16-47-43(32-66)48(64-67(47)39-17-23-71-24-18-39)41-8-6-7-35-25-46(60-31-42(35)41)37-10-12-45(59-28-37)50(70)58-19-13-34-14-20-65(21-15-34)53-61-29-38(30-62-53)49(69)63-51-54(2,3)52(55(51,4)5)72-40-11-9-36(27-57)44(56)26-40/h6-12,25-26,28-31,34,39,51-52H,13-24,32H2,1-5H3,(H,58,70)(H,63,69).

What are the key properties of 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide?

2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 990.61 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]pyridine-2-carbonyl]amino]ethyl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176982378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).