N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide

C₄₂H₄₅ClN₈O₇ — CID 175856318

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 175856318) has the molecular formula C₄₂H₄₅ClN₈O₇ and a molecular weight of 809.32 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 175856318
• Molecular Formula: C₄₂H₄₅ClN₈O₇
• Molecular Weight: 809.32 g/mol
• Exact Mass: 808.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide
• SMILES: CC(C)N(CC1CN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)C1)C1CC(Oc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C42H45ClN8O7/c1-23(2)50(27-13-31(14-27)58-29-9-10-32-33(15-29)42(56)51(41(32)55)36-11-12-38(52)48-40(36)54)22-24-20-49(21-24)37-19-45-35(18-46-37)39(53)47-26-4-7-28(8-5-26)57-30-6-3-25(17-44)34(43)16-30/h3,6,9-10,15-16,18-19,23-24,26-28,31,36H,4-5,7-8,11-14,20-22H2,1-2H3,(H,47,53)(H,48,52,54)/t26?,27?,28?,31?,36-/m1/s1
• InChIKey: DRKQBFTVCWNKRH-JQHAOPPVSA-N
• XLogP: 4.28
• TPSA: 187.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.32
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide (CID 175856318) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide is CC(C)N(CC1CN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)C1)C1CC(Oc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is DRKQBFTVCWNKRH-JQHAOPPVSA-N. The full InChI is InChI=1S/C42H45ClN8O7/c1-23(2)50(27-13-31(14-27)58-29-9-10-32-33(15-29)42(56)51(41(32)55)36-11-12-38(52)48-40(36)54)22-24-20-49(21-24)37-19-45-35(18-46-37)39(53)47-26-4-7-28(8-5-26)57-30-6-3-25(17-44)34(43)16-30/h3,6,9-10,15-16,18-19,23-24,26-28,31,36H,4-5,7-8,11-14,20-22H2,1-2H3,(H,47,53)(H,48,52,54)/t26?,27?,28?,31?,36-/m1/s1.

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 809.32 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[3-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-propan-2-ylamino]methyl]azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175856318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175856318 — identifiers, structure, computed properties (public domain)

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