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

C50H63ClN8O7S — CID 171083495

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171083495) has the molecular formula C50H63ClN8O7S and a molecular weight of 955.62 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171083495
• Molecular Formula: C50H63ClN8O7S
• Molecular Weight: 955.62 g/mol
• Exact Mass: 954.42
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CN1C=C(c2cc(NS(=O)(=O)C3CC3)ccc2Oc2cccc(OCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)c2)C2CCNC2C1=O
• InChI: InChI=1S/C50H63ClN8O7S/c1-49(2)46(50(3,4)47(49)66-36-11-9-31(26-52)41(51)25-36)56-44(60)32-27-54-48(55-28-32)59-20-16-30(17-21-59)18-22-64-34-7-6-8-35(24-34)65-42-14-10-33(57-67(62,63)37-12-13-37)23-39(42)40-29-58(5)45(61)43-38(40)15-19-53-43/h6-11,14,23-25,29-30,32,37-38,43,46-48,53-55,57H,12-13,15-22,27-28H2,1-5H3,(H,56,60)
• InChIKey: KQTBUEPOYAWTIR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 186.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171083495) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]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-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(NS(=O)(=O)C3CC3)ccc2Oc2cccc(OCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)c2)C2CCNC2C1=O.

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

The InChIKey is KQTBUEPOYAWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63ClN8O7S/c1-49(2)46(50(3,4)47(49)66-36-11-9-31(26-52)41(51)25-36)56-44(60)32-27-54-48(55-28-32)59-20-16-30(17-21-59)18-22-64-34-7-6-8-35(24-34)65-42-14-10-33(57-67(62,63)37-12-13-37)23-39(42)40-29-58(5)45(61)43-38(40)15-19-53-43/h6-11,14,23-25,29-30,32,37-38,43,46-48,53-55,57H,12-13,15-22,27-28H2,1-5H3,(H,56,60).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 955.62 g/mol, XLogP of 6.27, 15 rotatable bonds, 5 hydrogen bond donors, and 12 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-[3-[4-(cyclopropylsulfonylamino)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171083495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).