N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

C43H52ClN9O5 — CID 159303413

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 159303413) has the molecular formula C43H52ClN9O5 and a molecular weight of 810.40 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 159303413
• Molecular Formula: C43H52ClN9O5
• Molecular Weight: 810.40 g/mol
• Exact Mass: 809.38
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C=C1CCC(NC(=O)c2ccc(OC3CC(N(CC4CCN(c5cnc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C(C)C)C3)cn2)C(=O)N1
• InChI: InChI=1S/C43H52ClN9O5/c1-26(2)53(31-18-35(19-31)58-34-11-13-37(46-22-34)41(54)51-38-12-4-27(3)49-42(38)55)25-28-14-16-52(17-15-28)40-24-47-39(23-48-40)43(56)50-30-6-9-32(10-7-30)57-33-8-5-29(21-45)36(44)20-33/h5,8,11,13,20,22-24,26,28,30-32,35,38H,3-4,6-7,9-10,12,14-19,25H2,1-2H3,(H,49,55)(H,50,56)(H,51,54)
• InChIKey: CVQXSRCFWCTFOK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 174.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.40
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 159303413) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is C=C1CCC(NC(=O)c2ccc(OC3CC(N(CC4CCN(c5cnc(C(=O)NC6CCC(Oc7ccc(C#N)c(Cl)c7)CC6)cn5)CC4)C(C)C)C3)cn2)C(=O)N1.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is CVQXSRCFWCTFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClN9O5/c1-26(2)53(31-18-35(19-31)58-34-11-13-37(46-22-34)41(54)51-38-12-4-27(3)49-42(38)55)25-28-14-16-52(17-15-28)40-24-47-39(23-48-40)43(56)50-30-6-9-32(10-7-30)57-33-8-5-29(21-45)36(44)20-33/h5,8,11,13,20,22-24,26,28,30-32,35,38H,3-4,6-7,9-10,12,14-19,25H2,1-2H3,(H,49,55)(H,50,56)(H,51,54).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 810.40 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[6-[(6-methylidene-2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159303413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).