tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol

C39H59F2N9O7 — CID 158122705

IUPACtert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol
SMILESCN(C)/C=C/c1nc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1[N+](=O)[O-].CN(c1nc2cc[nH]c2cc1F)C1CCN(C(=O)OC(C)(C)C)CC1.CO
InChIInChI=1S/C20H30FN5O4.C18H25FN4O2.CH4O/c1-20(2,3)30-19(27)25-11-7-14(8-12-25)24(6)18-15(21)13-17(26(28)29)16(22-18)9-10-23(4)5;1-18(2,3)25-17(24)23-9-6-12(7-10-23)22(4)16-13(19)11-15-14(21-16)5-8-20-15;1-2/h9-10,13-14H,7-8,11-12H2,1-6H3;5,8,11-12,20H,6-7,9-10H2,1-4H3;2H,1H3/b10-9+;;
InChIKeyFRUHDAXSEIHNGC-TTWKNDKESA-N
MW803.95 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol

tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol (PubChem CID 158122705) has the molecular formula C39H59F2N9O7 and a molecular weight of 803.95 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol
PubChem CID158122705
Molecular FormulaC39H59F2N9O7
Molecular Weight803.95 g/mol
Exact Mass803.45
IUPAC Nametert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol
SMILESCN(C)/C=C/c1nc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1[N+](=O)[O-].CN(c1nc2cc[nH]c2cc1F)C1CCN(C(=O)OC(C)(C)C)CC1.CO
InChIInChI=1S/C20H30FN5O4.C18H25FN4O2.CH4O/c1-20(2,3)30-19(27)25-11-7-14(8-12-25)24(6)18-15(21)13-17(26(28)29)16(22-18)9-10-23(4)5;1-18(2,3)25-17(24)23-9-6-12(7-10-23)22(4)16-13(19)11-15-14(21-16)5-8-20-15;1-2/h9-10,13-14H,7-8,11-12H2,1-6H3;5,8,11-12,20H,6-7,9-10H2,1-4H3;2H,1H3/b10-9+;;
InChIKeyFRUHDAXSEIHNGC-TTWKNDKESA-N
XLogP6.64
TPSA173.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.95
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 67124149
4-[2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 67260898
tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 70650265
Tert-butyl 3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 77284481
(R)-tert-Butyl 3-(2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-ylamino)piperidine-1-carboxylate
CID 86692671
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 89755263
Tert-butyl 4-((6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)(methyl)amino)piperidine-1-carboxylate
CID 117706621
4-[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 118164280
tert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 123304452
tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]-N-methylcarbamate
CID 123394884
tert-butyl (1R,4R)-5-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169033332
3-nitro-5-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 175753637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol (CID 158122705) is tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol is CN(C)/C=C/c1nc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1[N+](=O)[O-].CN(c1nc2cc[nH]c2cc1F)C1CCN(C(=O)OC(C)(C)C)CC1.CO.
What is the InChIKey of tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol?
The InChIKey is FRUHDAXSEIHNGC-TTWKNDKESA-N. The full InChI is InChI=1S/C20H30FN5O4.C18H25FN4O2.CH4O/c1-20(2,3)30-19(27)25-11-7-14(8-12-25)24(6)18-15(21)13-17(26(28)29)16(22-18)9-10-23(4)5;1-18(2,3)25-17(24)23-9-6-12(7-10-23)22(4)16-13(19)11-15-14(21-16)5-8-20-15;1-2/h9-10,13-14H,7-8,11-12H2,1-6H3;5,8,11-12,20H,6-7,9-10H2,1-4H3;2H,1H3/b10-9+;;.
What are the key properties of tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol?
tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol has a molecular weight of 803.95 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(E)-2-(dimethylamino)ethenyl]-3-fluoro-5-nitro-2-pyridinyl]-methylamino]piperidine-1-carboxylate;tert-butyl 4-[(6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl)-methylamino]piperidine-1-carboxylate;methanol is sourced from PubChem (CID 158122705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).