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

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).