methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine

C40H42BF5N12O5 — CID 157281417

IUPACmethyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESCB(O)N1CCC(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cn2)CC1.Nc1cc(CN2CCC(Oc3ccc(-n4c(C(F)(F)C(F)(F)F)nc5cccnc54)cn3)CC2)ccn1
InChIInChI=1S/C24H22F5N7O.C16H20BN5O4/c25-23(26,24(27,28)29)22-34-18-2-1-8-32-21(18)36(22)16-3-4-20(33-13-16)37-17-6-10-35(11-7-17)14-15-5-9-31-19(30)12-15;1-17(23)21-9-6-13(7-10-21)26-15-5-4-12(11-19-15)20-16-14(22(24)25)3-2-8-18-16/h1-5,8-9,12-13,17H,6-7,10-11,14H2,(H2,30,31);2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyAZSDEPTZPXPGFB-UHFFFAOYSA-N
MW876.66 g/mol
LogP6.57
Rot. Bonds12

About methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine

methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine (PubChem CID 157281417) has the molecular formula C40H42BF5N12O5 and a molecular weight of 876.66 g/mol. Its IUPAC name is methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Namemethyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine
PubChem CID157281417
Molecular FormulaC40H42BF5N12O5
Molecular Weight876.66 g/mol
Exact Mass876.34
IUPAC Namemethyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESCB(O)N1CCC(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cn2)CC1.Nc1cc(CN2CCC(Oc3ccc(-n4c(C(F)(F)C(F)(F)F)nc5cccnc54)cn3)CC2)ccn1
InChIInChI=1S/C24H22F5N7O.C16H20BN5O4/c25-23(26,24(27,28)29)22-34-18-2-1-8-32-21(18)36(22)16-3-4-20(33-13-16)37-17-6-10-35(11-7-17)14-15-5-9-31-19(30)12-15;1-17(23)21-9-6-13(7-10-21)26-15-5-4-12(11-19-15)20-16-14(22(24)25)3-2-8-18-16/h1-5,8-9,12-13,17H,6-7,10-11,14H2,(H2,30,31);2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyAZSDEPTZPXPGFB-UHFFFAOYSA-N
XLogP6.57
TPSA208.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.66
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

US10703755, Example 40
CID 138700848
US10703755, Example 41
CID 138700963
US10703755, Example 60
CID 138700965
[(6S)-6-[[2-[4-[[6-(trifluoromethyl)-3-pyridyl]oxy]-1-piperidyl]-4-pyridyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl]azinic acid
CID 129904557
4-[[4-[4-[2-(3,5-Difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 24738138
4-[[4-[4-[2-(1,1,2,2,2-Pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 24738786
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 49868690
4-[[4-[4-[2-(3,5-Difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]-2-fluorophenoxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 57986090
4-[[4-[[5-[8-(3,4-Difluorophenyl)purin-9-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 57986162
4-[[4-[5-[2-(1,1,2,2,2-Pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]pyridin-2-yl]oxypiperidin-1-yl]methyl]pyridin-2-amine
CID 57986202
methyl-N-[4-[[4-[4-[8-(1,1,2,2,2-pentafluoroethyl)purin-9-yl]phenoxy]piperidin-1-yl]methyl]-2-pyridinyl]boronamidic acid
CID 57986217
4-[[4-[4-[2-(1,1,2,2,2-pentafluoroethyl)-6-[(E)-prop-1-enyl]imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
CID 57986234

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine?
The IUPAC name of methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine (CID 157281417) is methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine is CB(O)N1CCC(Oc2ccc(Nc3ncccc3[N+](=O)[O-])cn2)CC1.Nc1cc(CN2CCC(Oc3ccc(-n4c(C(F)(F)C(F)(F)F)nc5cccnc54)cn3)CC2)ccn1.
What is the InChIKey of methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine?
The InChIKey is AZSDEPTZPXPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7O.C16H20BN5O4/c25-23(26,24(27,28)29)22-34-18-2-1-8-32-21(18)36(22)16-3-4-20(33-13-16)37-17-6-10-35(11-7-17)14-15-5-9-31-19(30)12-15;1-17(23)21-9-6-13(7-10-21)26-15-5-4-12(11-19-15)20-16-14(22(24)25)3-2-8-18-16/h1-5,8-9,12-13,17H,6-7,10-11,14H2,(H2,30,31);2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,18,20).
What are the key properties of methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine?
methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine has a molecular weight of 876.66 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[[5-[(3-nitro-2-pyridinyl)amino]-2-pyridinyl]oxy]piperidin-1-yl]borinic acid;4-[[4-[[5-[2-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 157281417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).