tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate

C21H28ClF2N5O3 — CID 163273422

IUPACtert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCn1c(C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)nc2c(N3CCOCC3)nc(Cl)cc21
InChIInChI=1S/C21H28ClF2N5O3/c1-20(2,3)32-19(30)29-11-13(10-21(23,24)12-29)17-26-16-14(27(17)4)9-15(22)25-18(16)28-5-7-31-8-6-28/h9,13H,5-8,10-12H2,1-4H3
InChIKeyJBMCZXHJZPOZLV-UHFFFAOYSA-N
MW471.94 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163273422) has the molecular formula C21H28ClF2N5O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID163273422
Molecular FormulaC21H28ClF2N5O3
Molecular Weight471.94 g/mol
Exact Mass471.18
IUPAC Nametert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCn1c(C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)nc2c(N3CCOCC3)nc(Cl)cc21
InChIInChI=1S/C21H28ClF2N5O3/c1-20(2,3)32-19(30)29-11-13(10-21(23,24)12-29)17-26-16-14(27(17)4)9-15(22)25-18(16)28-5-7-31-8-6-28/h9,13H,5-8,10-12H2,1-4H3
InChIKeyJBMCZXHJZPOZLV-UHFFFAOYSA-N
XLogP3.82
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
CID 59605825
tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 59507999
tert-butyl 3,3-difluoro-5-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 71113804
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 162379193
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87210983
tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 86632672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate (CID 163273422) is tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate is Cn1c(C2CN(C(=O)OC(C)(C)C)CC(F)(F)C2)nc2c(N3CCOCC3)nc(Cl)cc21.
What is the InChIKey of tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is JBMCZXHJZPOZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF2N5O3/c1-20(2,3)32-19(30)29-11-13(10-21(23,24)12-29)17-26-16-14(27(17)4)9-15(22)25-18(16)28-5-7-31-8-6-28/h9,13H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163273422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).