N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide

C41H48ClN11O4 — CID 169195551

About N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide

N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide (PubChem CID 169195551) has the molecular formula C41H48ClN11O4 and a molecular weight of 794.36 g/mol. Its IUPAC name is N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide
• PubChem CID: 169195551
• Molecular Formula: C41H48ClN11O4
• Molecular Weight: 794.36 g/mol
• Exact Mass: 793.36
• IUPAC Name: N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ncc(N3CCC(CN4CCC(n5ncc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)cn2)C(C)(C)C1Oc1cnc(C#N)c(Cl)c1
• InChI: InChI=1S/C41H48ClN11O4/c1-40(2)37(41(3,4)38(40)57-28-18-30(42)31(19-43)44-22-28)49-36(55)35-45-20-27(21-46-35)51-15-8-25(9-16-51)24-50-13-10-26(11-14-50)53-33-7-5-6-32(29(33)23-47-53)52-17-12-34(54)48-39(52)56/h5-7,18,20-23,25-26,37-38H,8-17,24H2,1-4H3,(H,49,55)(H,48,54,56)
• InChIKey: XTJGXVBPXGWHSH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 174.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.36
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide (CID 169195551) is N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide is CC1(C)C(NC(=O)c2ncc(N3CCC(CN4CCC(n5ncc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)cn2)C(C)(C)C1Oc1cnc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide?

The InChIKey is XTJGXVBPXGWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN11O4/c1-40(2)37(41(3,4)38(40)57-28-18-30(42)31(19-43)44-22-28)49-36(55)35-45-20-27(21-46-35)51-15-8-25(9-16-51)24-50-13-10-26(11-14-50)53-33-7-5-6-32(29(33)23-47-53)52-17-12-34(54)48-39(52)56/h5-7,18,20-23,25-26,37-38H,8-17,24H2,1-4H3,(H,49,55)(H,48,54,56).

What are the key properties of N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide?

N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide has a molecular weight of 794.36 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-chloro-6-cyano-3-pyridinyl)oxy]-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 169195551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).