tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

C31H37F3N6O6 — CID 123274368

IUPACtert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESC=Cc1cnc2c(C(=O)Nc3cnccc3N3CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C3)c(NC(=O)OC(C)(C)C)oc2c1
InChIInChI=1S/C31H37F3N6O6/c1-8-17-11-22-24(36-13-17)23(26(44-22)39-28(43)46-30(5,6)7)25(41)38-20-14-35-10-9-21(20)40-15-18(31(32,33)34)12-19(16-40)37-27(42)45-29(2,3)4/h8-11,13-14,18-19H,1,12,15-16H2,2-7H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyBQSUKYJOMVZGLX-UHFFFAOYSA-N
MW646.67 g/mol
LogP6.75
Rot. Bonds6

About tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 123274368) has the molecular formula C31H37F3N6O6 and a molecular weight of 646.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID123274368
Molecular FormulaC31H37F3N6O6
Molecular Weight646.67 g/mol
Exact Mass646.27
IUPAC Nametert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESC=Cc1cnc2c(C(=O)Nc3cnccc3N3CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C3)c(NC(=O)OC(C)(C)C)oc2c1
InChIInChI=1S/C31H37F3N6O6/c1-8-17-11-22-24(36-13-17)23(26(44-22)39-28(43)46-30(5,6)7)25(41)38-20-14-35-10-9-21(20)40-15-18(31(32,33)34)12-19(16-40)37-27(42)45-29(2,3)4/h8-11,13-14,18-19H,1,12,15-16H2,2-7H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyBQSUKYJOMVZGLX-UHFFFAOYSA-N
XLogP6.75
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-methyl-1-[3-[[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 123762146
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90279653
tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
CID 86726907
[7-ethenyl-2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279858
tert-butyl 2-[(3R,5R)-1-[3-[2-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridin-3-yl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]acetate
CID 158083336
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
CID 86669212
tert-butyl N-[4-[(3S,5R)-3,5-dimethyl-4-(methylamino)piperidin-1-yl]-3-pyridinyl]carbamate;methane
CID 158140045
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[(2-cyclopropylfuro[2,3-b]pyridine-6-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 131745325
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 123274368) is tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is C=Cc1cnc2c(C(=O)Nc3cnccc3N3CC(NC(=O)OC(C)(C)C)CC(C(F)(F)F)C3)c(NC(=O)OC(C)(C)C)oc2c1.
What is the InChIKey of tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is BQSUKYJOMVZGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O6/c1-8-17-11-22-24(36-13-17)23(26(44-22)39-28(43)46-30(5,6)7)25(41)38-20-14-35-10-9-21(20)40-15-18(31(32,33)34)12-19(16-40)37-27(42)45-29(2,3)4/h8-11,13-14,18-19H,1,12,15-16H2,2-7H3,(H,37,42)(H,38,41)(H,39,43).
What are the key properties of tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 646.67 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[6-ethenyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123274368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).