tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H36BrFN6O6 — CID 138970781

IUPACtert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(F)cccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C31H36BrFN6O6/c1-18(25-22(11-10-12-23(25)33)27(40)37(8)17-20-14-21(15-34)38(9)36-20)43-24-13-19(32)16-35-26(24)39(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h10-14,16,18H,17H2,1-9H3/t18-/m0/s1
InChIKeyAXHUBTYETZNHMM-SFHVURJKSA-N
MW687.57 g/mol
LogP6.68
Rot. Bonds7

About tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 138970781) has the molecular formula C31H36BrFN6O6 and a molecular weight of 687.57 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID138970781
Molecular FormulaC31H36BrFN6O6
Molecular Weight687.57 g/mol
Exact Mass686.19
IUPAC Nametert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(F)cccc1C(=O)N(C)Cc1cc(C#N)n(C)n1
InChIInChI=1S/C31H36BrFN6O6/c1-18(25-22(11-10-12-23(25)33)27(40)37(8)17-20-14-21(15-34)38(9)36-20)43-24-13-19(32)16-35-26(24)39(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h10-14,16,18H,17H2,1-9H3/t18-/m0/s1
InChIKeyAXHUBTYETZNHMM-SFHVURJKSA-N
XLogP6.68
TPSA139.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 138970781) is tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(F)cccc1C(=O)N(C)Cc1cc(C#N)n(C)n1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AXHUBTYETZNHMM-SFHVURJKSA-N. The full InChI is InChI=1S/C31H36BrFN6O6/c1-18(25-22(11-10-12-23(25)33)27(40)37(8)17-20-14-21(15-34)38(9)36-20)43-24-13-19(32)16-35-26(24)39(28(41)44-30(2,3)4)29(42)45-31(5,6)7/h10-14,16,18H,17H2,1-9H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 687.57 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[(1S)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methyl-methylcarbamoyl]-6-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 138970781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).