(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione

C41H44ClN9O5 — CID 178116445

IUPAC(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCCC(C(=O)N5CCCC(CNc6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)C4)cc3)c2[nH]1
InChIInChI=1S/C41H44ClN9O5/c1-24-32(23-49(2)48-24)37-46-35-36(33(42)20-44-38(35)47-37)56-30-13-9-27(10-14-30)40(54)51-18-4-6-28(22-51)41(55)50-17-3-5-25(21-50)19-43-29-11-7-26(8-12-29)31-15-16-34(52)45-39(31)53/h7-14,20,23,25,28,31,43H,3-6,15-19,21-22H2,1-2H3,(H,44,46,47)(H,45,52,53)/t25?,28?,31-/m0/s1
InChIKeyYCLFEBOEOIFZAO-HMSCKWNISA-N
MW778.31 g/mol
LogP5.84
Rot. Bonds9

About (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione

(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione (PubChem CID 178116445) has the molecular formula C41H44ClN9O5 and a molecular weight of 778.31 g/mol. Its IUPAC name is (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione
PubChem CID178116445
Molecular FormulaC41H44ClN9O5
Molecular Weight778.31 g/mol
Exact Mass777.32
IUPAC Name(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCCC(C(=O)N5CCCC(CNc6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)C4)cc3)c2[nH]1
InChIInChI=1S/C41H44ClN9O5/c1-24-32(23-49(2)48-24)37-46-35-36(33(42)20-44-38(35)47-37)56-30-13-9-27(10-14-30)40(54)51-18-4-6-28(22-51)41(55)50-17-3-5-25(21-50)19-43-29-11-7-26(8-12-29)31-15-16-34(52)45-39(31)53/h7-14,20,23,25,28,31,43H,3-6,15-19,21-22H2,1-2H3,(H,44,46,47)(H,45,52,53)/t25?,28?,31-/m0/s1
InChIKeyYCLFEBOEOIFZAO-HMSCKWNISA-N
XLogP5.84
TPSA167.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.31
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione (CID 178116445) is (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(C(=O)N4CCCC(C(=O)N5CCCC(CNc6ccc([C@@H]7CCC(=O)NC7=O)cc6)C5)C4)cc3)c2[nH]1.
What is the InChIKey of (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione?
The InChIKey is YCLFEBOEOIFZAO-HMSCKWNISA-N. The full InChI is InChI=1S/C41H44ClN9O5/c1-24-32(23-49(2)48-24)37-46-35-36(33(42)20-44-38(35)47-37)56-30-13-9-27(10-14-30)40(54)51-18-4-6-28(22-51)41(55)50-17-3-5-25(21-50)19-43-29-11-7-26(8-12-29)31-15-16-34(52)45-39(31)53/h7-14,20,23,25,28,31,43H,3-6,15-19,21-22H2,1-2H3,(H,44,46,47)(H,45,52,53)/t25?,28?,31-/m0/s1.
What are the key properties of (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione?
(3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione has a molecular weight of 778.31 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[1-[1-[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]benzoyl]piperidine-3-carbonyl]piperidin-3-yl]methylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178116445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).