N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide
C53H69ClFN9O5 — CID 171082926
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide
SMILESCN1C=C(c2cc(C(C)(C)O)ccc2Oc2cccc(N3CC(CN4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5)CC4(C)C)C3)c2F)C2CCNC2C1=O
InChIInChI=1S/C53H69ClFN9O5/c1-50(2)30-62(49-58-24-33(25-59-49)45(65)60-47-51(3,4)48(52(47,5)6)68-35-15-13-32(23-56)39(54)22-35)19-20-64(50)28-31-26-63(27-31)40-11-10-12-42(43(40)55)69-41-16-14-34(53(7,8)67)21-37(41)38-29-61(9)46(66)44-36(38)17-18-57-44/h10-16,21-22,29,31,33,36,44,47-49,57-59,67H,17-20,24-28,30H2,1-9H3,(H,60,65)
InChIKeySNDWZWAEHPIWET-UHFFFAOYSA-N
MW966.64 g/mol
LogP6.08
Rot. Bonds12
About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082926) has the molecular formula C53H69ClFN9O5 and a molecular weight of 966.64 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide.
Molecular Properties
| Compound Name | N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide |
|---|---|
| PubChem CID | 171082926 |
| Molecular Formula | C53H69ClFN9O5 |
| Molecular Weight | 966.64 g/mol |
| Exact Mass | 965.51 |
| IUPAC Name | N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide |
| SMILES | CN1C=C(c2cc(C(C)(C)O)ccc2Oc2cccc(N3CC(CN4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5)CC4(C)C)C3)c2F)C2CCNC2C1=O |
| InChI | InChI=1S/C53H69ClFN9O5/c1-50(2)30-62(49-58-24-33(25-59-49)45(65)60-47-51(3,4)48(52(47,5)6)68-35-15-13-32(23-56)39(54)22-35)19-20-64(50)28-31-26-63(27-31)40-11-10-12-42(43(40)55)69-41-16-14-34(53(7,8)67)21-37(41)38-29-61(9)46(66)44-36(38)17-18-57-44/h10-16,21-22,29,31,33,36,44,47-49,57-59,67H,17-20,24-28,30H2,1-9H3,(H,60,65) |
| InChIKey | SNDWZWAEHPIWET-UHFFFAOYSA-N |
| XLogP | 6.08 |
| TPSA | 157.70 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 69 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 966.64 |
| LogP ≤ 5 | 6.08 |
| 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-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082926) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-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-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(C(C)(C)O)ccc2Oc2cccc(N3CC(CN4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5)CC4(C)C)C3)c2F)C2CCNC2C1=O.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide?
The InChIKey is SNDWZWAEHPIWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69ClFN9O5/c1-50(2)30-62(49-58-24-33(25-59-49)45(65)60-47-51(3,4)48(52(47,5)6)68-35-15-13-32(23-56)39(54)22-35)19-20-64(50)28-31-26-63(27-31)40-11-10-12-42(43(40)55)69-41-16-14-34(53(7,8)67)21-37(41)38-29-61(9)46(66)44-36(38)17-18-57-44/h10-16,21-22,29,31,33,36,44,47-49,57-59,67H,17-20,24-28,30H2,1-9H3,(H,60,65).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 966.64 g/mol, XLogP of 6.08, 12 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-[[1-[2-fluoro-3-[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]azetidin-3-yl]methyl]-3,3-dimethylpiperazin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171082926 — identifiers, structure, computed properties (public domain)
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