N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C50H59ClN10O6S — CID 171070894

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171070894) has the molecular formula C50H59ClN10O6S and a molecular weight of 963.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171070894
• Molecular Formula: C50H59ClN10O6S
• Molecular Weight: 963.61 g/mol
• Exact Mass: 962.40
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2cccc(OCCOCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C50H59ClN10O6S/c1-9-53-40(62)25-39-43-59-58-31(4)61(43)45-41(29(2)30(3)68-45)42(56-39)32-11-10-12-36(23-32)66-22-20-64-19-21-65-35-15-17-60(18-16-35)48-54-27-34(28-55-48)44(63)57-46-49(5,6)47(50(46,7)8)67-37-14-13-33(26-52)38(51)24-37/h10-14,23-24,27-28,35,39,46-47H,9,15-22,25H2,1-8H3,(H,53,62)(H,57,63)/t39-,46?,47?/m0/s1
• InChIKey: RWVLZWUZRSRWBV-DZPPZSRJSA-N
• XLogP: 7.68
• TPSA: 191.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.61
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171070894) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCNC(=O)C[C@@H]1N=C(c2cccc(OCCOCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is RWVLZWUZRSRWBV-DZPPZSRJSA-N. The full InChI is InChI=1S/C50H59ClN10O6S/c1-9-53-40(62)25-39-43-59-58-31(4)61(43)45-41(29(2)30(3)68-45)42(56-39)32-11-10-12-36(23-32)66-22-20-64-19-21-65-35-15-17-60(18-16-35)48-54-27-34(28-55-48)44(63)57-46-49(5,6)47(50(46,7)8)67-37-14-13-33(26-52)38(51)24-37/h10-14,23-24,27-28,35,39,46-47H,9,15-22,25H2,1-8H3,(H,53,62)(H,57,63)/t39-,46?,47?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 963.61 g/mol, XLogP of 7.68, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[2-[3-[(9S)-9-[2-(ethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]ethoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171070894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).