N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C53H68ClN7O5 — CID 171083084

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171083084) has the molecular formula C53H68ClN7O5 and a molecular weight of 918.62 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171083084
• Molecular Formula: C53H68ClN7O5
• Molecular Weight: 918.62 g/mol
• Exact Mass: 917.50
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(CC3CC(C4CCCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5)C4)C3)cc2)C2CCNC2C1=O
• InChI: InChI=1S/C53H68ClN7O5/c1-51(2)48(52(3,4)49(51)66-39-16-12-33(26-55)43(54)25-39)59-46(62)36-27-57-50(58-28-36)61-20-8-9-34(29-61)35-22-32(23-35)21-31-10-14-38(15-11-31)65-44-17-13-37(53(5,6)64)24-41(44)42-30-60(7)47(63)45-40(42)18-19-56-45/h10-17,24-25,30,32,34-36,40,45,48-50,56-58,64H,8-9,18-23,27-29H2,1-7H3,(H,59,62)
• InChIKey: DHZTVRLZZQABBB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 151.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.62
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171083084) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(CC3CC(C4CCCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5)C4)C3)cc2)C2CCNC2C1=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is DHZTVRLZZQABBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68ClN7O5/c1-51(2)48(52(3,4)49(51)66-39-16-12-33(26-55)43(54)25-39)59-46(62)36-27-57-50(58-28-36)61-20-8-9-34(29-61)35-22-32(23-35)21-31-10-14-38(15-11-31)65-44-17-13-37(53(5,6)64)24-41(44)42-30-60(7)47(63)45-40(42)18-19-56-45/h10-17,24-25,30,32,34-36,40,45,48-50,56-58,64H,8-9,18-23,27-29H2,1-7H3,(H,59,62).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 918.62 g/mol, XLogP of 7.39, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[3-[3-[[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]methyl]cyclobutyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171083084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).