3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione

C39H45ClF3N7O5 — CID 170979412

IUPAC3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione
SMILESCN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cc3OC(F)(F)F)CC4)cc2)C1
InChIInChI=1S/C39H45ClF3N7O5/c1-47-22-27(19-28(23-47)45-30-21-44-48(2)37(54)34(30)40)24-3-5-25(6-4-24)36(53)50-17-13-38(14-18-50)11-15-49(16-12-38)31-9-7-26(20-32(31)55-39(41,42)43)29-8-10-33(51)46-35(29)52/h3-7,9,20-21,27-29,45H,8,10-19,22-23H2,1-2H3,(H,46,51,52)/t27-,28+,29?/m1/s1
InChIKeyAWIHXYQVKCOMOY-PEIRWHMSSA-N
MW784.28 g/mol
LogP5.28
Rot. Bonds7

About 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione

3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione (PubChem CID 170979412) has the molecular formula C39H45ClF3N7O5 and a molecular weight of 784.28 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione
PubChem CID170979412
Molecular FormulaC39H45ClF3N7O5
Molecular Weight784.28 g/mol
Exact Mass783.31
IUPAC Name3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione
SMILESCN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cc3OC(F)(F)F)CC4)cc2)C1
InChIInChI=1S/C39H45ClF3N7O5/c1-47-22-27(19-28(23-47)45-30-21-44-48(2)37(54)34(30)40)24-3-5-25(6-4-24)36(53)50-17-13-38(14-18-50)11-15-49(16-12-38)31-9-7-26(20-32(31)55-39(41,42)43)29-8-10-33(51)46-35(29)52/h3-7,9,20-21,27-29,45H,8,10-19,22-23H2,1-2H3,(H,46,51,52)/t27-,28+,29?/m1/s1
InChIKeyAWIHXYQVKCOMOY-PEIRWHMSSA-N
XLogP5.28
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.28
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione (CID 170979412) is 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cc3OC(F)(F)F)CC4)cc2)C1.
What is the InChIKey of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione?
The InChIKey is AWIHXYQVKCOMOY-PEIRWHMSSA-N. The full InChI is InChI=1S/C39H45ClF3N7O5/c1-47-22-27(19-28(23-47)45-30-21-44-48(2)37(54)34(30)40)24-3-5-25(6-4-24)36(53)50-17-13-38(14-18-50)11-15-49(16-12-38)31-9-7-26(20-32(31)55-39(41,42)43)29-8-10-33(51)46-35(29)52/h3-7,9,20-21,27-29,45H,8,10-19,22-23H2,1-2H3,(H,46,51,52)/t27-,28+,29?/m1/s1.
What are the key properties of 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione?
3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione has a molecular weight of 784.28 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-(trifluoromethoxy)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).