tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

C21H30F2N6O3 — CID 169120581

IUPACtert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)[nH]c2ccnc(N3CCN([C@H]4CCN(C(=O)OC(C)(C)C)CC4(F)F)CC3)c21
InChIInChI=1S/C21H30F2N6O3/c1-20(2,3)32-19(31)29-8-6-15(21(22,23)13-29)27-9-11-28(12-10-27)17-16-14(5-7-24-17)25-18(30)26(16)4/h5,7,15H,6,8-13H2,1-4H3,(H,25,30)/t15-/m0/s1
InChIKeyRLPWZFWJJSZNIS-HNNXBMFYSA-N
MW452.51 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 169120581) has the molecular formula C21H30F2N6O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID169120581
Molecular FormulaC21H30F2N6O3
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)[nH]c2ccnc(N3CCN([C@H]4CCN(C(=O)OC(C)(C)C)CC4(F)F)CC3)c21
InChIInChI=1S/C21H30F2N6O3/c1-20(2,3)32-19(31)29-8-6-15(21(22,23)13-29)27-9-11-28(12-10-27)17-16-14(5-7-24-17)25-18(30)26(16)4/h5,7,15H,6,8-13H2,1-4H3,(H,25,30)/t15-/m0/s1
InChIKeyRLPWZFWJJSZNIS-HNNXBMFYSA-N
XLogP2.03
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 164720240
tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl (1R,5S)-3-(3-methyl-2-oxo-1H-benzimidazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 155449656
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
CID 135284315
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683310
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate (CID 169120581) is tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate is Cn1c(=O)[nH]c2ccnc(N3CCN([C@H]4CCN(C(=O)OC(C)(C)C)CC4(F)F)CC3)c21.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is RLPWZFWJJSZNIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30F2N6O3/c1-20(2,3)32-19(31)29-8-6-15(21(22,23)13-29)27-9-11-28(12-10-27)17-16-14(5-7-24-17)25-18(30)26(16)4/h5,7,15H,6,8-13H2,1-4H3,(H,25,30)/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169120581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).